SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)O2
Formula: C23H27N3O4 | MW: 409.48600000000016
LogP: 3.803260000000003 | TPSA: 100.63000000000001
HBA/HBD: 6/3 | RotB: 4
InChIKey: BOAUOSPEQIBEHH-QHCPKHFHSA-N
Recognized patterns
Click a named motif to highlight it in the 2D depiction or launch reverse search.
Bio motif
Functional group
Ring system
Properties
| Name | Value | Unit |
|---|---|---|
| DOCK_BASE_INTER_RANK | -0.990465 | - |
| DOCK_BASE_INTER_RANK | -0.993468 | - |
| DOCK_BASE_INTER_RANK | -0.792144 | - |
| DOCK_BASE_INTER_RANK | -0.939642 | - |
| DOCK_BASE_INTER_RANK | -1.088720 | - |
| DOCK_BASE_INTER_RANK | -1.251880 | - |
| DOCK_BASE_INTER_RANK | -0.876999 | - |
| DOCK_BASE_INTER_RANK | -1.104230 | - |
| DOCK_BASE_INTER_RANK | -0.920939 | - |
| DOCK_BASE_INTER_RANK | -0.790489 | - |
| DOCK_BASE_INTER_RANK | -0.921618 | - |
| DOCK_BASE_INTER_RANK | -0.767810 | - |
| DOCK_BASE_INTER_RANK | -0.756571 | - |
| DOCK_BASE_INTER_RANK | -1.131090 | - |
| DOCK_BASE_INTER_RANK | -0.853893 | - |
| DOCK_BASE_INTER_RANK | -1.205120 | - |
| DOCK_BASE_INTER_RANK | -0.701211 | - |
| DOCK_BASE_INTER_RANK | -0.967133 | - |
| DOCK_BASE_INTER_RANK | -1.347540 | - |
| DOCK_BASE_INTER_RANK | -0.962215 | - |
| DOCK_BASE_INTER_RANK | -1.247270 | - |
| DOCK_BASE_INTER_RANK | -0.809948 | - |
| DOCK_BASE_INTER_RANK | -0.870106 | - |
| DOCK_BASE_INTER_RANK | -0.795591 | - |
| DOCK_BASE_INTER_RANK | -1.092340 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_BOND_LENGTH_OUTLIERS | 0.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 10.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 9.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T21 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T18 | - |
| DOCK_EXPERIMENT | T21 | - |
| DOCK_EXPERIMENT | T13 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T17 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T17 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T13 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T18 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T17 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 17 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 13 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 18 | - |
| DOCK_EXPERIMENT_ID | 17 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 18 | - |
| DOCK_EXPERIMENT_ID | 13 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 21 | - |
| DOCK_EXPERIMENT_ID | 21 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 17 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 14 | - |
| DOCK_FINAL_RANK | 1.279924 | - |
| DOCK_FINAL_RANK | 1.112386 | - |
| DOCK_FINAL_RANK | 2.173346 | - |
| DOCK_FINAL_RANK | 1.042651 | - |
| DOCK_FINAL_RANK | 3.665130 | - |
| DOCK_FINAL_RANK | 0.725005 | - |
| DOCK_FINAL_RANK | 3.966830 | - |
| DOCK_FINAL_RANK | 2.455516 | - |
| DOCK_FINAL_RANK | 3.819365 | - |
| DOCK_FINAL_RANK | 2.507442 | - |
| DOCK_FINAL_RANK | 2.171477 | - |
| DOCK_FINAL_RANK | 0.414641 | - |
| DOCK_FINAL_RANK | 3.516173 | - |
| DOCK_FINAL_RANK | 4.658139 | - |
| DOCK_FINAL_RANK | 2.646526 | - |
| DOCK_FINAL_RANK | 0.698878 | - |
| DOCK_FINAL_RANK | 3.596789 | - |
| DOCK_FINAL_RANK | 3.409408 | - |
| DOCK_FINAL_RANK | 3.269440 | - |
| DOCK_FINAL_RANK | 3.416275 | - |
| DOCK_FINAL_RANK | 3.283984 | - |
| DOCK_FINAL_RANK | 3.309462 | - |
| DOCK_FINAL_RANK | 4.439394 | - |
| DOCK_FINAL_RANK | 4.505497 | - |
| DOCK_FINAL_RANK | 2.258377 | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOMETRY_ALERT | warning | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_GEOM_OK | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_HARD_GEOMETRY_FAIL | 0 | - |
| DOCK_IFP::A:ALA10 | 1 | - |
| DOCK_IFP::A:ALA170 | 1 | - |
| DOCK_IFP::A:ALA284 | 1 | - |
| DOCK_IFP::A:ALA284 | 1 | - |
| DOCK_IFP::A:ALA284 | 1 | - |
| DOCK_IFP::A:ALA365 | 1 | - |
| DOCK_IFP::A:ALA365 | 1 | - |
| DOCK_IFP::A:ALA365 | 1 | - |
| DOCK_IFP::A:ALA40 | 1 | - |
| DOCK_IFP::A:ALA67 | 1 | - |
| DOCK_IFP::A:ALA67 | 1 | - |
| DOCK_IFP::A:ARG137 | 1 | - |
| DOCK_IFP::A:ARG137 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG141 | 1 | - |
| DOCK_IFP::A:ARG141 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG154 | 1 | - |
| DOCK_IFP::A:ARG154 | 1 | - |
| DOCK_IFP::A:ARG22 | 1 | - |
| DOCK_IFP::A:ARG277 | 1 | - |
| DOCK_IFP::A:ARG277 | 1 | - |
| DOCK_IFP::A:ARG287 | 1 | - |
| DOCK_IFP::A:ARG287 | 1 | - |
| DOCK_IFP::A:ARG287 | 1 | - |
| DOCK_IFP::A:ARG342 | 1 | - |
| DOCK_IFP::A:ASN103 | 1 | - |
| DOCK_IFP::A:ASN103 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN125 | 1 | - |
| DOCK_IFP::A:ASN193 | 1 | - |
| DOCK_IFP::A:ASN20 | 1 | - |
| DOCK_IFP::A:ASP158 | 1 | - |
| DOCK_IFP::A:ASP158 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP22 | 1 | - |
| DOCK_IFP::A:ASP385 | 1 | - |
| DOCK_IFP::A:ASP44 | 1 | - |
| DOCK_IFP::A:ASP88 | 1 | - |
| DOCK_IFP::A:ASP88 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS52 | 1 | - |
| DOCK_IFP::A:CYS52 | 1 | - |
| DOCK_IFP::A:GLN104 | 1 | - |
| DOCK_IFP::A:GLN124 | 1 | - |
| DOCK_IFP::A:GLN341 | 1 | - |
| DOCK_IFP::A:GLU18 | 1 | - |
| DOCK_IFP::A:GLU18 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU202 | 1 | - |
| DOCK_IFP::A:GLU217 | 1 | - |
| DOCK_IFP::A:GLU217 | 1 | - |
| DOCK_IFP::A:GLU217 | 1 | - |
| DOCK_IFP::A:GLU274 | 1 | - |
| DOCK_IFP::A:GLU274 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLY13 | 1 | - |
| DOCK_IFP::A:GLY13 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY195 | 1 | - |
| DOCK_IFP::A:GLY195 | 1 | - |
| DOCK_IFP::A:GLY195 | 1 | - |
| DOCK_IFP::A:GLY196 | 1 | - |
| DOCK_IFP::A:GLY196 | 1 | - |
| DOCK_IFP::A:GLY196 | 1 | - |
| DOCK_IFP::A:GLY197 | 1 | - |
| DOCK_IFP::A:GLY197 | 1 | - |
| DOCK_IFP::A:GLY197 | 1 | - |
| DOCK_IFP::A:GLY199 | 1 | - |
| DOCK_IFP::A:GLY199 | 1 | - |
| DOCK_IFP::A:GLY201 | 1 | - |
| DOCK_IFP::A:GLY201 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY205 | 1 | - |
| DOCK_IFP::A:GLY214 | 1 | - |
| DOCK_IFP::A:GLY236 | 1 | - |
| DOCK_IFP::A:GLY236 | 1 | - |
| DOCK_IFP::A:GLY237 | 1 | - |
| DOCK_IFP::A:GLY237 | 1 | - |
| DOCK_IFP::A:GLY276 | 1 | - |
| DOCK_IFP::A:GLY276 | 1 | - |
| DOCK_IFP::A:GLY286 | 1 | - |
| DOCK_IFP::A:GLY286 | 1 | - |
| DOCK_IFP::A:GLY286 | 1 | - |
| DOCK_IFP::A:GLY39 | 1 | - |
| DOCK_IFP::A:GLY49 | 1 | - |
| DOCK_IFP::A:GLY49 | 1 | - |
| DOCK_IFP::A:GLY50 | 1 | - |
| DOCK_IFP::A:GLY50 | 1 | - |
| DOCK_IFP::A:HIS102 | 1 | - |
| DOCK_IFP::A:HIS102 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS138 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS197 | 1 | - |
| DOCK_IFP::A:HIS197 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:ILE101 | 1 | - |
| DOCK_IFP::A:ILE106 | 1 | - |
| DOCK_IFP::A:ILE106 | 1 | - |
| DOCK_IFP::A:ILE126 | 1 | - |
| DOCK_IFP::A:ILE126 | 1 | - |
| DOCK_IFP::A:ILE199 | 1 | - |
| DOCK_IFP::A:ILE199 | 1 | - |
| DOCK_IFP::A:ILE199 | 1 | - |
| DOCK_IFP::A:ILE285 | 1 | - |
| DOCK_IFP::A:ILE285 | 1 | - |
| DOCK_IFP::A:ILE285 | 1 | - |
| DOCK_IFP::A:ILE339 | 1 | - |
| DOCK_IFP::A:ILE339 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU17 | 1 | - |
| DOCK_IFP::A:LEU17 | 1 | - |
| DOCK_IFP::A:LEU194 | 1 | - |
| DOCK_IFP::A:LEU194 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU332 | 1 | - |
| DOCK_IFP::A:LEU332 | 1 | - |
| DOCK_IFP::A:LEU332 | 1 | - |
| DOCK_IFP::A:LEU334 | 1 | - |
| DOCK_IFP::A:LEU334 | 1 | - |
| DOCK_IFP::A:LEU334 | 1 | - |
| DOCK_IFP::A:LEU339 | 1 | - |
| DOCK_IFP::A:LEU382 | 1 | - |
| DOCK_IFP::A:LEU68 | 1 | - |
| DOCK_IFP::A:LYS220 | 1 | - |
| DOCK_IFP::A:LYS220 | 1 | - |
| DOCK_IFP::A:LYS69 | 1 | - |
| DOCK_IFP::A:LYS69 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET113 | 1 | - |
| DOCK_IFP::A:MET113 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET169 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET333 | 1 | - |
| DOCK_IFP::A:MET333 | 1 | - |
| DOCK_IFP::A:MET333 | 1 | - |
| DOCK_IFP::A:MET98 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:PHE170 | 1 | - |
| DOCK_IFP::A:PHE170 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE189 | 1 | - |
| DOCK_IFP::A:PHE189 | 1 | - |
| DOCK_IFP::A:PHE190 | 1 | - |
| DOCK_IFP::A:PHE190 | 1 | - |
| DOCK_IFP::A:PHE198 | 1 | - |
| DOCK_IFP::A:PHE198 | 1 | - |
| DOCK_IFP::A:PHE198 | 1 | - |
| DOCK_IFP::A:PHE224 | 1 | - |
| DOCK_IFP::A:PHE230 | 1 | - |
| DOCK_IFP::A:PHE230 | 1 | - |
| DOCK_IFP::A:PHE230 | 1 | - |
| DOCK_IFP::A:PHE238 | 1 | - |
| DOCK_IFP::A:PHE238 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE51 | 1 | - |
| DOCK_IFP::A:PHE74 | 1 | - |
| DOCK_IFP::A:PHE74 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO223 | 1 | - |
| DOCK_IFP::A:PRO223 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO275 | 1 | - |
| DOCK_IFP::A:PRO275 | 1 | - |
| DOCK_IFP::A:PRO340 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO99 | 1 | - |
| DOCK_IFP::A:SER109 | 1 | - |
| DOCK_IFP::A:SER109 | 1 | - |
| DOCK_IFP::A:SER14 | 1 | - |
| DOCK_IFP::A:SER14 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER218 | 1 | - |
| DOCK_IFP::A:SER282 | 1 | - |
| DOCK_IFP::A:SER364 | 1 | - |
| DOCK_IFP::A:SER364 | 1 | - |
| DOCK_IFP::A:SER364 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:THR21 | 1 | - |
| DOCK_IFP::A:THR285 | 1 | - |
| DOCK_IFP::A:THR335 | 1 | - |
| DOCK_IFP::A:THR335 | 1 | - |
| DOCK_IFP::A:THR374 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR71 | 1 | - |
| DOCK_IFP::A:TRP21 | 1 | - |
| DOCK_IFP::A:TRP21 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TYR110 | 1 | - |
| DOCK_IFP::A:TYR110 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR221 | 1 | - |
| DOCK_IFP::A:TYR221 | 1 | - |
| DOCK_IFP::A:TYR221 | 1 | - |
| DOCK_IFP::A:TYR278 | 1 | - |
| DOCK_IFP::A:TYR278 | 1 | - |
| DOCK_IFP::A:TYR389 | 1 | - |
| DOCK_IFP::A:TYR389 | 1 | - |
| DOCK_IFP::A:TYR94 | 1 | - |
| DOCK_IFP::A:TYR97 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL187 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL198 | 1 | - |
| DOCK_IFP::A:VAL198 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL366 | 1 | - |
| DOCK_IFP::A:VAL366 | 1 | - |
| DOCK_IFP::A:VAL366 | 1 | - |
| DOCK_IFP::A:VAL53 | 1 | - |
| DOCK_IFP::A:VAL53 | 1 | - |
| DOCK_IFP::A:VAL58 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA244 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ARG113 | 1 | - |
| DOCK_IFP::B:ARG116 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ASN245 | 1 | - |
| DOCK_IFP::B:ASN245 | 1 | - |
| DOCK_IFP::B:ASN245 | 1 | - |
| DOCK_IFP::B:ASP10 | 1 | - |
| DOCK_IFP::B:ASP10 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:ASP71 | 1 | - |
| DOCK_IFP::B:ASP71 | 1 | - |
| DOCK_IFP::B:ASP71 | 1 | - |
| DOCK_IFP::B:CYS69 | 1 | - |
| DOCK_IFP::B:CYS69 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLY214 | 1 | - |
| DOCK_IFP::B:GLY214 | 1 | - |
| DOCK_IFP::B:GLY214 | 1 | - |
| DOCK_IFP::B:GLY215 | 1 | - |
| DOCK_IFP::B:GLY215 | 1 | - |
| DOCK_IFP::B:GLY215 | 1 | - |
| DOCK_IFP::B:GLY70 | 1 | - |
| DOCK_IFP::B:GLY70 | 1 | - |
| DOCK_IFP::B:GLY72 | 1 | - |
| DOCK_IFP::B:GLY72 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY74 | 1 | - |
| DOCK_IFP::B:GLY74 | 1 | - |
| DOCK_IFP::B:GLY75 | 1 | - |
| DOCK_IFP::B:GLY75 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:HIS11 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:ILE73 | 1 | - |
| DOCK_IFP::B:ILE73 | 1 | - |
| DOCK_IFP::B:ILE76 | 1 | - |
| DOCK_IFP::B:ILE76 | 1 | - |
| DOCK_IFP::B:LEU94 | 1 | - |
| DOCK_IFP::B:LEU94 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:LYS89 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:MET75 | 1 | - |
| DOCK_IFP::B:MET75 | 1 | - |
| DOCK_IFP::B:MET78 | 1 | - |
| DOCK_IFP::B:MET78 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE91 | 1 | - |
| DOCK_IFP::B:PRO12 | 1 | - |
| DOCK_IFP::B:PRO12 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:PRO50 | 1 | - |
| DOCK_IFP::B:PRO50 | 1 | - |
| DOCK_IFP::B:PRO88 | 1 | - |
| DOCK_IFP::B:PRO88 | 1 | - |
| DOCK_IFP::B:SER43 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER71 | 1 | - |
| DOCK_IFP::B:SER71 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:SER86 | 1 | - |
| DOCK_IFP::B:SER86 | 1 | - |
| DOCK_IFP::B:THR83 | 1 | - |
| DOCK_IFP::B:THR83 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TYR408 | 1 | - |
| DOCK_IFP::B:TYR46 | 1 | - |
| DOCK_IFP::B:TYR46 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL87 | 1 | - |
| DOCK_IFP::B:VAL87 | 1 | - |
| DOCK_IFP::B:VAL88 | 1 | - |
| DOCK_IFP::B:VAL88 | 1 | - |
| DOCK_IFP::D:HIS267 | 1 | - |
| DOCK_IFP::D:HIS267 | 1 | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_IMPORT_SCOPE | best_by_name | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610645 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610563 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610572 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610530 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610575 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610622 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610616 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610564 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610608 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610594 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610572 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610605 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610563 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610607 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610596 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610633 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610574 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610592 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610583 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610595 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610621 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610595 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610603 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610591 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.610593 | - |
| DOCK_POSE_COUNT | 3 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 3 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 3 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_PRE_RANK | 4.473989 | - |
| DOCK_PRE_RANK | 3.622997 | - |
| DOCK_PRE_RANK | 3.371203 | - |
| DOCK_PRE_RANK | 1.012859 | - |
| DOCK_PRE_RANK | 2.624110 | - |
| DOCK_PRE_RANK | 1.254477 | - |
| DOCK_PRE_RANK | 1.091517 | - |
| DOCK_PRE_RANK | 0.701517 | - |
| DOCK_PRE_RANK | 3.573470 | - |
| DOCK_PRE_RANK | 4.629781 | - |
| DOCK_PRE_RANK | 3.268346 | - |
| DOCK_PRE_RANK | 3.490366 | - |
| DOCK_PRE_RANK | 3.789935 | - |
| DOCK_PRE_RANK | 2.142439 | - |
| DOCK_PRE_RANK | 3.259409 | - |
| DOCK_PRE_RANK | 3.389332 | - |
| DOCK_PRE_RANK | 0.662351 | - |
| DOCK_PRE_RANK | 4.417738 | - |
| DOCK_PRE_RANK | 2.476321 | - |
| DOCK_PRE_RANK | 0.371846 | - |
| DOCK_PRE_RANK | 2.431490 | - |
| DOCK_PRE_RANK | 2.232346 | - |
| DOCK_PRE_RANK | 3.241764 | - |
| DOCK_PRE_RANK | 2.150876 | - |
| DOCK_PRE_RANK | 3.941928 | - |
| DOCK_PRIMARY_POSE_ID | 1003 | - |
| DOCK_PRIMARY_POSE_ID | 13841 | - |
| DOCK_PRIMARY_POSE_ID | 9877 | - |
| DOCK_PRIMARY_POSE_ID | 11133 | - |
| DOCK_PRIMARY_POSE_ID | 11807 | - |
| DOCK_PRIMARY_POSE_ID | 7686 | - |
| DOCK_PRIMARY_POSE_ID | 5002 | - |
| DOCK_PRIMARY_POSE_ID | 5663 | - |
| DOCK_PRIMARY_POSE_ID | 7038 | - |
| DOCK_PRIMARY_POSE_ID | 4331 | - |
| DOCK_PRIMARY_POSE_ID | 9118 | - |
| DOCK_PRIMARY_POSE_ID | 8317 | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_RANKING_MODE | inter_strain_penalized | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t02 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t08 | - |
| DOCK_REPORT_ID | selection_import_t08 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t13 | - |
| DOCK_REPORT_ID | selection_import_t13 | - |
| DOCK_REPORT_ID | selection_import_t14 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t17 | - |
| DOCK_REPORT_ID | selection_import_t17 | - |
| DOCK_REPORT_ID | selection_import_t17 | - |
| DOCK_REPORT_ID | selection_import_t18 | - |
| DOCK_REPORT_ID | selection_import_t18 | - |
| DOCK_REPORT_ID | selection_import_t21 | - |
| DOCK_REPORT_ID | selection_import_t21 | - |
| DOCK_RESIDUE_CONTACTS | A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA284;A:ALA365;A:ARG287;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:TYR221;A:VAL366 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:GLY214;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:MET70;B:PRO212;B:PRO213 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA67;A:ARG154;A:ARG277;A:ASP158;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR389;A:VAL198 | - |
| DOCK_RESIDUE_CONTACTS | B:ALA244;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR408;B:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA170;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG22;A:ARG342;A:ASN20;A:ASP385;A:ASP44;A:GLN341;A:GLU384;A:LEU339;A:LEU382;A:PRO340;A:SER282;A:THR21;A:THR285 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA67;A:ARG154;A:ARG277;A:ASP158;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR389;A:VAL198 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:MET70;B:PRO212;B:PRO213;B:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46 | - |
| DOCK_RESIDUE_CONTACTS | A:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:ILE101;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA284;A:ALA365;A:ARG287;A:GLU202;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:TYR221;A:VAL366 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;D:HIS267 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA284;A:ALA365;A:ARG287;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:TYR221;A:VAL366 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCAFFOLD | c1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1 | - |
| DOCK_SCORE | -26.262800 | - |
| DOCK_SCORE | -21.344300 | - |
| DOCK_SCORE | -27.386400 | - |
| DOCK_SCORE | -22.076400 | - |
| DOCK_SCORE | -27.220900 | - |
| DOCK_SCORE | -24.958100 | - |
| DOCK_SCORE | -32.252200 | - |
| DOCK_SCORE | -30.233900 | - |
| DOCK_SCORE | -19.810400 | - |
| DOCK_SCORE | -23.995300 | - |
| DOCK_SCORE | -25.210200 | - |
| DOCK_SCORE | -28.176200 | - |
| DOCK_SCORE | -24.047800 | - |
| DOCK_SCORE | -24.940500 | - |
| DOCK_SCORE | -22.033500 | - |
| DOCK_SCORE | -20.326700 | - |
| DOCK_SCORE | -16.170900 | - |
| DOCK_SCORE | -24.601300 | - |
| DOCK_SCORE | -24.694800 | - |
| DOCK_SCORE | -30.931000 | - |
| DOCK_SCORE | -29.407700 | - |
| DOCK_SCORE | -33.938800 | - |
| DOCK_SCORE | -20.782500 | - |
| DOCK_SCORE | -36.761100 | - |
| DOCK_SCORE | -29.747700 | - |
| DOCK_SCORE_INTER | -28.866400 | - |
| DOCK_SCORE_INTER | -36.153700 | - |
| DOCK_SCORE_INTER | -26.103200 | - |
| DOCK_SCORE_INTER | -27.648500 | - |
| DOCK_SCORE_INTER | -24.298400 | - |
| DOCK_SCORE_INTER | -22.697100 | - |
| DOCK_SCORE_INTER | -29.804000 | - |
| DOCK_SCORE_INTER | -25.616800 | - |
| DOCK_SCORE_INTER | -33.932800 | - |
| DOCK_SCORE_INTER | -37.418100 | - |
| DOCK_SCORE_INTER | -26.310000 | - |
| DOCK_SCORE_INTER | -32.661500 | - |
| DOCK_SCORE_INTER | -40.426100 | - |
| DOCK_SCORE_INTER | -29.713900 | - |
| DOCK_SCORE_INTER | -23.034300 | - |
| DOCK_SCORE_INTER | -33.126900 | - |
| DOCK_SCORE_INTER | -29.014000 | - |
| DOCK_SCORE_INTER | -23.764300 | - |
| DOCK_SCORE_INTER | -27.628200 | - |
| DOCK_SCORE_INTER | -23.867700 | - |
| DOCK_SCORE_INTER | -23.714700 | - |
| DOCK_SCORE_INTER | -28.189300 | - |
| DOCK_SCORE_INTER | -37.556400 | - |
| DOCK_SCORE_INTER | -21.036300 | - |
| DOCK_SCORE_INTER | -32.770300 | - |
| DOCK_SCORE_INTER_KCAL | -8.937164 | - |
| DOCK_SCORE_INTER_KCAL | -5.501650 | - |
| DOCK_SCORE_INTER_KCAL | -5.024436 | - |
| DOCK_SCORE_INTER_KCAL | -7.801069 | - |
| DOCK_SCORE_INTER_KCAL | -6.234645 | - |
| DOCK_SCORE_INTER_KCAL | -9.655612 | - |
| DOCK_SCORE_INTER_KCAL | -7.827055 | - |
| DOCK_SCORE_INTER_KCAL | -8.635167 | - |
| DOCK_SCORE_INTER_KCAL | -6.929878 | - |
| DOCK_SCORE_INTER_KCAL | -5.700705 | - |
| DOCK_SCORE_INTER_KCAL | -5.676008 | - |
| DOCK_SCORE_INTER_KCAL | -7.118566 | - |
| DOCK_SCORE_INTER_KCAL | -5.421112 | - |
| DOCK_SCORE_INTER_KCAL | -7.912228 | - |
| DOCK_SCORE_INTER_KCAL | -6.732902 | - |
| DOCK_SCORE_INTER_KCAL | -6.603734 | - |
| DOCK_SCORE_INTER_KCAL | -5.803576 | - |
| DOCK_SCORE_INTER_KCAL | -6.118470 | - |
| DOCK_SCORE_INTER_KCAL | -6.598885 | - |
| DOCK_SCORE_INTER_KCAL | -8.970196 | - |
| DOCK_SCORE_INTER_KCAL | -8.104714 | - |
| DOCK_SCORE_INTER_KCAL | -5.664161 | - |
| DOCK_SCORE_INTER_KCAL | -7.097046 | - |
| DOCK_SCORE_INTER_KCAL | -6.894624 | - |
| DOCK_SCORE_INTER_KCAL | -6.284038 | - |
| DOCK_SCORE_INTER_NORM | -1.104230 | - |
| DOCK_SCORE_INTER_NORM | -1.131090 | - |
| DOCK_SCORE_INTER_NORM | -0.790489 | - |
| DOCK_SCORE_INTER_NORM | -0.756571 | - |
| DOCK_SCORE_INTER_NORM | -1.205120 | - |
| DOCK_SCORE_INTER_NORM | -0.792144 | - |
| DOCK_SCORE_INTER_NORM | -0.962215 | - |
| DOCK_SCORE_INTER_NORM | -1.247270 | - |
| DOCK_SCORE_INTER_NORM | -1.347540 | - |
| DOCK_SCORE_INTER_NORM | -0.920939 | - |
| DOCK_SCORE_INTER_NORM | -0.967133 | - |
| DOCK_SCORE_INTER_NORM | -0.876999 | - |
| DOCK_SCORE_INTER_NORM | -1.088720 | - |
| DOCK_SCORE_INTER_NORM | -0.870106 | - |
| DOCK_SCORE_INTER_NORM | -0.701211 | - |
| DOCK_SCORE_INTER_NORM | -0.990465 | - |
| DOCK_SCORE_INTER_NORM | -0.795591 | - |
| DOCK_SCORE_INTER_NORM | -0.853893 | - |
| DOCK_SCORE_INTER_NORM | -0.921618 | - |
| DOCK_SCORE_INTER_NORM | -1.092340 | - |
| DOCK_SCORE_INTER_NORM | -0.993468 | - |
| DOCK_SCORE_INTER_NORM | -1.251880 | - |
| DOCK_SCORE_INTER_NORM | -0.939642 | - |
| DOCK_SCORE_INTER_NORM | -0.809948 | - |
| DOCK_SCORE_INTER_NORM | -0.767810 | - |
| DOCK_SCORE_INTRA | 5.304200 | - |
| DOCK_SCORE_INTRA | 2.893040 | - |
| DOCK_SCORE_INTRA | 0.676253 | - |
| DOCK_SCORE_INTRA | 4.485330 | - |
| DOCK_SCORE_INTRA | 6.487140 | - |
| DOCK_SCORE_INTRA | 3.664960 | - |
| DOCK_SCORE_INTRA | 2.583150 | - |
| DOCK_SCORE_INTRA | 3.908310 | - |
| DOCK_SCORE_INTRA | 2.214930 | - |
| DOCK_SCORE_INTRA | 2.417100 | - |
| DOCK_SCORE_INTRA | 5.112600 | - |
| DOCK_SCORE_INTRA | 4.185050 | - |
| DOCK_SCORE_INTRA | 3.904260 | - |
| DOCK_SCORE_INTRA | 1.926500 | - |
| DOCK_SCORE_INTRA | 1.791330 | - |
| DOCK_SCORE_INTRA | 1.914640 | - |
| DOCK_SCORE_INTRA | 4.865390 | - |
| DOCK_SCORE_INTRA | 2.107830 | - |
| DOCK_SCORE_INTRA | 2.417920 | - |
| DOCK_SCORE_INTRA | 1.627610 | - |
| DOCK_SCORE_INTRA | 2.707590 | - |
| DOCK_SCORE_INTRA | 3.362590 | - |
| DOCK_SCORE_INTRA | 2.262170 | - |
| DOCK_SCORE_INTRA | 2.953750 | - |
| DOCK_SCORE_INTRA | 2.249620 | - |
| DOCK_SCORE_INTRA_KCAL | 0.457304 | - |
| DOCK_SCORE_INTRA_KCAL | 0.616975 | - |
| DOCK_SCORE_INTRA_KCAL | 0.388748 | - |
| DOCK_SCORE_INTRA_KCAL | 0.529027 | - |
| DOCK_SCORE_INTRA_KCAL | 0.460137 | - |
| DOCK_SCORE_INTRA_KCAL | 0.503447 | - |
| DOCK_SCORE_INTRA_KCAL | 0.537313 | - |
| DOCK_SCORE_INTRA_KCAL | 0.690991 | - |
| DOCK_SCORE_INTRA_KCAL | 0.803141 | - |
| DOCK_SCORE_INTRA_KCAL | 0.705491 | - |
| DOCK_SCORE_INTRA_KCAL | 0.161520 | - |
| DOCK_SCORE_INTRA_KCAL | 0.875361 | - |
| DOCK_SCORE_INTRA_KCAL | 1.071303 | - |
| DOCK_SCORE_INTRA_KCAL | 1.266887 | - |
| DOCK_SCORE_INTRA_KCAL | 1.549427 | - |
| DOCK_SCORE_INTRA_KCAL | 0.646697 | - |
| DOCK_SCORE_INTRA_KCAL | 0.577511 | - |
| DOCK_SCORE_INTRA_KCAL | 1.162079 | - |
| DOCK_SCORE_INTRA_KCAL | 0.540310 | - |
| DOCK_SCORE_INTRA_KCAL | 0.932517 | - |
| DOCK_SCORE_INTRA_KCAL | 0.999582 | - |
| DOCK_SCORE_INTRA_KCAL | 1.221124 | - |
| DOCK_SCORE_INTRA_KCAL | 0.933484 | - |
| DOCK_SCORE_INTRA_KCAL | 0.427852 | - |
| DOCK_SCORE_INTRA_KCAL | 0.577315 | - |
| DOCK_SCORE_INTRA_NORM | 0.130142 | - |
| DOCK_SCORE_INTRA_NORM | 0.070261 | - |
| DOCK_SCORE_INTRA_NORM | 0.139502 | - |
| DOCK_SCORE_INTRA_NORM | 0.096435 | - |
| DOCK_SCORE_INTRA_NORM | 0.063822 | - |
| DOCK_SCORE_INTRA_NORM | 0.086105 | - |
| DOCK_SCORE_INTRA_NORM | 0.073831 | - |
| DOCK_SCORE_INTRA_NORM | 0.080597 | - |
| DOCK_SCORE_INTRA_NORM | 0.130277 | - |
| DOCK_SCORE_INTRA_NORM | 0.098458 | - |
| DOCK_SCORE_INTRA_NORM | 0.170420 | - |
| DOCK_SCORE_INTRA_NORM | 0.059711 | - |
| DOCK_SCORE_INTRA_NORM | 0.122165 | - |
| DOCK_SCORE_INTRA_NORM | 0.054254 | - |
| DOCK_SCORE_INTRA_NORM | 0.176807 | - |
| DOCK_SCORE_INTRA_NORM | 0.149511 | - |
| DOCK_SCORE_INTRA_NORM | 0.216238 | - |
| DOCK_SCORE_INTRA_NORM | 0.090253 | - |
| DOCK_SCORE_INTRA_NORM | 0.022542 | - |
| DOCK_SCORE_INTRA_NORM | 0.074987 | - |
| DOCK_SCORE_INTRA_NORM | 0.064217 | - |
| DOCK_SCORE_INTRA_NORM | 0.162180 | - |
| DOCK_SCORE_INTRA_NORM | 0.080570 | - |
| DOCK_SCORE_INTRA_NORM | 0.112086 | - |
| DOCK_SCORE_INTRA_NORM | 0.075406 | - |
| DOCK_SCORE_KCAL | -5.731181 | - |
| DOCK_SCORE_KCAL | -5.961142 | - |
| DOCK_SCORE_KCAL | -5.898254 | - |
| DOCK_SCORE_KCAL | -6.021355 | - |
| DOCK_SCORE_KCAL | -4.963817 | - |
| DOCK_SCORE_KCAL | -5.743721 | - |
| DOCK_SCORE_KCAL | -4.731635 | - |
| DOCK_SCORE_KCAL | -5.875922 | - |
| DOCK_SCORE_KCAL | -5.098001 | - |
| DOCK_SCORE_KCAL | -8.780242 | - |
| DOCK_SCORE_KCAL | -7.023912 | - |
| DOCK_SCORE_KCAL | -7.703309 | - |
| DOCK_SCORE_KCAL | -3.862355 | - |
| DOCK_SCORE_KCAL | -6.272765 | - |
| DOCK_SCORE_KCAL | -7.221246 | - |
| DOCK_SCORE_KCAL | -6.501603 | - |
| DOCK_SCORE_KCAL | -5.272860 | - |
| DOCK_SCORE_KCAL | -4.854951 | - |
| DOCK_SCORE_KCAL | -7.387746 | - |
| DOCK_SCORE_KCAL | -6.541132 | - |
| DOCK_SCORE_KCAL | -5.956939 | - |
| DOCK_SCORE_KCAL | -7.105119 | - |
| DOCK_SCORE_KCAL | -5.262613 | - |
| DOCK_SCORE_KCAL | -6.729773 | - |
| DOCK_SCORE_KCAL | -8.106147 | - |
| DOCK_SCORE_NORM | -0.840342 | - |
| DOCK_SCORE_NORM | -0.539031 | - |
| DOCK_SCORE_NORM | -0.799845 | - |
| DOCK_SCORE_NORM | -0.939207 | - |
| DOCK_SCORE_NORM | -0.980258 | - |
| DOCK_SCORE_NORM | -0.912879 | - |
| DOCK_SCORE_NORM | -0.735881 | - |
| DOCK_SCORE_NORM | -0.907363 | - |
| DOCK_SCORE_NORM | -0.823160 | - |
| DOCK_SCORE_NORM | -0.831351 | - |
| DOCK_SCORE_NORM | -1.031030 | - |
| DOCK_SCORE_NORM | -0.660347 | - |
| DOCK_SCORE_NORM | -1.007800 | - |
| DOCK_SCORE_NORM | -0.820045 | - |
| DOCK_SCORE_NORM | -0.801593 | - |
| DOCK_SCORE_NORM | -0.831938 | - |
| DOCK_SCORE_NORM | -1.075070 | - |
| DOCK_SCORE_NORM | -0.734449 | - |
| DOCK_SCORE_NORM | -0.875426 | - |
| DOCK_SCORE_NORM | -0.692749 | - |
| DOCK_SCORE_NORM | -0.711478 | - |
| DOCK_SCORE_NORM | -1.225370 | - |
| DOCK_SCORE_NORM | -1.131290 | - |
| DOCK_SCORE_NORM | -0.677557 | - |
| DOCK_SCORE_NORM | -0.991592 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.015364 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.002873 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000512 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000096 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SCORE_SYSTEM_NORM | 0.000000 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SELECTION_EXCLUDED | 0 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SEVERE_CLASH_COUNT | 0.000000 | - |
| DOCK_SOURCE_FILE | T17_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T02_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T18_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T09_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T13_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T07_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T07_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T13_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T21_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T14_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T08_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T07_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T18_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T09_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T11_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T17_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T08_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T17_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T11_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T21_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_FORMULA | C23H27N3O4 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBA | 6.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HBD | 3.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 30.000000 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_LOGP | 3.803260 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_MW | 409.486000 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_RINGS | 4.000000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_SOURCE_TPSA | 100.630000 | - |
| DOCK_STRAIN_DELTA | 22.438939 | - |
| DOCK_STRAIN_DELTA | 27.604063 | - |
| DOCK_STRAIN_DELTA | 22.903836 | - |
| DOCK_STRAIN_DELTA | 20.356414 | - |
| DOCK_STRAIN_DELTA | 18.857752 | - |
| DOCK_STRAIN_DELTA | 16.702084 | - |
| DOCK_STRAIN_DELTA | 21.965686 | - |
| DOCK_STRAIN_DELTA | 17.998088 | - |
| DOCK_STRAIN_DELTA | 24.532698 | - |
| DOCK_STRAIN_DELTA | 23.168057 | - |
| DOCK_STRAIN_DELTA | 18.724014 | - |
| DOCK_STRAIN_DELTA | 21.446537 | - |
| DOCK_STRAIN_DELTA | 20.622591 | - |
| DOCK_STRAIN_DELTA | 30.741785 | - |
| DOCK_STRAIN_DELTA | 23.410528 | - |
| DOCK_STRAIN_DELTA | 24.283238 | - |
| DOCK_STRAIN_DELTA | 31.096542 | - |
| DOCK_STRAIN_DELTA | 19.700025 | - |
| DOCK_STRAIN_DELTA | 19.948321 | - |
| DOCK_STRAIN_DELTA | 17.369869 | - |
| DOCK_STRAIN_DELTA | 18.041517 | - |
| DOCK_STRAIN_DELTA | 19.278303 | - |
| DOCK_STRAIN_DELTA | 30.191112 | - |
| DOCK_STRAIN_DELTA | 28.571779 | - |
| DOCK_STRAIN_DELTA | 20.787090 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T21 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T18 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T17 | - |
| DOCK_TARGET | T21 | - |
| DOCK_TARGET | T11 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T17 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T13 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T18 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T17 | - |
| DOCK_TARGET | T13 | - |
| DOCK_TARGET | T11 | - |
| EXACT_MASS | 409.20015634400005 | Da |
| FORMULA | C23H27N3O4 | - |
| HBA | 6 | - |
| HBD | 3 | - |
| LOGP | 3.803260000000003 | - |
| MOL_WEIGHT | 409.48600000000016 | g/mol |
| QED_SCORE | 0.566821191151591 | - |
| ROTATABLE_BONDS | 4 | - |
| TPSA | 100.63000000000001 | A^2 |
Docking across targets
This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.
Open primary docking pose
Docking experiments
Reverse docking explorer
Protein structures
Docking IFP projection
| Target | Experiment | Report | Poses | Best rank | Best score | Native overlap | Native recall | RMSD | |
|---|---|---|---|---|---|---|---|---|---|
| T07 | T07 | selection_import_t07 | 3 native pose available |
0.41464125782172895 | -30.931 | 15 | 0.79 | - | Best pose |
| T08 | T08 | selection_import_t08 | 2 native pose available |
0.7250052548167374 | -29.7477 | 14 | 0.74 | - | Best pose |
| T02 | T02 | selection_import_t02 | 1 native pose available |
1.1123859942003849 | -23.9953 | 16 | 0.76 | - | Best pose |
| T18 | T18 | selection_import_t18 | 2 native pose available |
1.2799241570993618 | -16.1709 | 9 | 0.69 | - | Best pose |
| T11 | T11 | selection_import_t11 | 2 native pose available |
2.1714771596576723 | -24.0478 | 13 | 0.72 | - | Best pose |
| T09 | T09 | selection_import_t09 | 2 native pose available |
2.173345721097384 | -26.2628 | 12 | 0.57 | - | Best pose |
| T12 | T12 | selection_import_t12 | 2 native pose available |
2.507441772388101 | -27.2209 | 15 | 0.94 | - | Best pose |
| T15 | T15 | selection_import_t15 | 3 native pose available |
2.646525773858347 | -24.6948 | 7 | 0.54 | - | Best pose |
| T17 | T17 | selection_import_t17 | 3 native pose available |
3.2694404438220586 | -22.0335 | 9 | 0.75 | - | Best pose |
| T13 | T13 | selection_import_t13 | 2 native pose available |
3.3094615427951894 | -30.2339 | 15 | 0.79 | - | Best pose |
| T14 | T14 | selection_import_t14 | 1 native pose available |
3.5161728665857086 | -22.0764 | 9 | 0.60 | - | Best pose |
| T21 | T21 | selection_import_t21 | 2 native pose available |
4.439393815944125 | -24.6013 | 13 | 0.93 | - | Best pose |
T07 — T07 3 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 270 | 0.41464125782172895 | -1.24727 | -30.931 | 5 | 18 | 15 | 0.79 | 0.33 | 0.20 | 0.20 | - | no | geometry warning; 13 clashes; 1 protein contact clash; 1 cofactor-context clash; high strain Δ 31.1 | Open pose |
| 254 | 0.6988781872574225 | -1.25188 | -32.2522 | 4 | 18 | 15 | 0.79 | 0.33 | 0.20 | 0.20 | - | no | geometry warning; 13 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 27.6 | Open pose |
| 268 | 2.258376845222224 | -1.34754 | -36.7611 | 6 | 18 | 15 | 0.79 | 0.33 | 0.20 | 0.20 | - | no | geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 20.8 | Open pose |
T08 — T08 2 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 251 | 0.7250052548167374 | -1.13109 | -29.7477 | 9 | 16 | 14 | 0.74 | 0.50 | 0.40 | 0.40 | - | no | geometry warning; 12 clashes; 3 protein contact clashes; 1 cofactor-context clash | Open pose |
| 261 | 1.0426509139693059 | -1.20512 | -33.9388 | 8 | 16 | 14 | 0.74 | 0.33 | 0.20 | 0.20 | - | no | geometry warning; 14 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 23.4 | Open pose |
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 325 | 1.1123859942003849 | -0.870106 | -23.9953 | 5 | 17 | 16 | 0.76 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 13 clashes; 3 protein contact clashes; 1 cofactor-context clash | Open pose |
T18 — T18 2 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 284 | 1.2799241570993618 | -0.701211 | -16.1709 | 2 | 15 | 9 | 0.69 | - | - | - | - | no | geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 20.4 | Open pose |
| 286 | 2.455516370069698 | -0.756571 | -20.7825 | 5 | 16 | 10 | 0.77 | - | - | - | - | no | geometry warning; 13 clashes; 1 protein clash | Open pose |
T11 — T11 2 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 261 | 2.1714771596576723 | -0.876999 | -24.0478 | 4 | 20 | 13 | 0.72 | 0.20 | 0.20 | 0.25 | - | no | geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.9 | Open pose |
| 264 | 3.966830308384504 | -0.853893 | -24.9405 | 6 | 14 | 14 | 0.78 | 0.40 | 0.40 | 0.75 | - | no | geometry warning; 11 clashes; 2 protein clashes | Open pose |
T09 — T09 2 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 242 | 2.173345721097384 | -0.939642 | -26.2628 | 3 | 17 | 12 | 0.57 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 14 clashes; 1 protein clash | Open pose |
| 245 | 3.4162752319055487 | -0.920939 | -25.2102 | 5 | 18 | 13 | 0.62 | 0.00 | 0.17 | 0.17 | - | no | geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.4 | Open pose |
T12 — T12 2 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 231 | 2.507441772388101 | -0.993468 | -27.2209 | 10 | 16 | 15 | 0.94 | 0.50 | 0.60 | 0.60 | - | no | geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.3 | Open pose |
| 234 | 3.409408458633953 | -1.09234 | -29.4077 | 12 | 20 | 15 | 0.94 | 0.33 | 0.40 | 0.50 | - | no | geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 28.6 | Open pose |
T15 — T15 3 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 388 | 2.646525773858347 | -0.921618 | -24.6948 | 7 | 9 | 7 | 0.54 | - | - | - | - | no | geometry warning; 11 clashes; 1 protein clash | Open pose |
| 382 | 3.283984438521126 | -0.790489 | -19.8104 | 10 | 13 | 8 | 0.62 | - | - | - | - | no | geometry warning; 13 clashes; 1 protein clash | Open pose |
| 391 | 3.596788774445806 | -0.962215 | -24.9581 | 7 | 10 | 8 | 0.62 | - | - | - | - | no | geometry warning; 11 clashes; 2 protein clashes | Open pose |
T17 — T17 3 poses · report selection_import_t17
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 310 | 3.2694404438220586 | -0.809948 | -22.0335 | 6 | 20 | 9 | 0.75 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.0 | Open pose |
| 308 | 3.819364771089957 | -0.792144 | -21.3443 | 5 | 18 | 8 | 0.67 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.2 | Open pose |
| 290 | 4.658138957438228 | -0.76781 | -20.3267 | 6 | 18 | 8 | 0.67 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 22.4 | Open pose |
T13 — T13 2 poses · report selection_import_t13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 207 | 3.3094615427951894 | -1.10423 | -30.2339 | 10 | 20 | 15 | 0.79 | 0.44 | 0.43 | 0.57 | - | no | geometry warning; 13 clashes; 2 protein clashes; high strain Δ 30.2 | Open pose |
| 187 | 3.6651296797272988 | -1.08872 | -28.1762 | 10 | 20 | 15 | 0.79 | 0.44 | 0.57 | 0.57 | - | no | geometry warning; 13 clashes; 2 protein clashes; high strain Δ 30.7 | Open pose |
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 310 | 3.5161728665857086 | -0.795591 | -22.0764 | 7 | 13 | 9 | 0.60 | 0.33 | 0.60 | 0.60 | - | no | geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 20.6 | Open pose |
T21 — T21 2 poses · report selection_import_t21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 286 | 4.439393815944125 | -0.990465 | -24.6013 | 12 | 19 | 13 | 0.93 | 0.50 | 0.56 | 0.75 | - | no | geometry warning; 12 clashes; 3 protein clashes | Open pose |
| 283 | 4.505496780270578 | -0.967133 | -27.3864 | 10 | 16 | 13 | 0.93 | 0.42 | 0.56 | 0.75 | - | no | geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 24.5 | Open pose |
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Structural Profile Fingerprint
Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.
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ADMET Profile
Computed from structure using RDKit. Indicative only — not a substitute for experimental data.
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3D Conformer
ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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