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-HSZRJFAPSA-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 | -0.941482 | - |
| DOCK_BASE_INTER_RANK | -0.968338 | - |
| DOCK_BASE_INTER_RANK | -1.164630 | - |
| DOCK_BASE_INTER_RANK | -0.825708 | - |
| DOCK_BASE_INTER_RANK | -0.903590 | - |
| DOCK_BASE_INTER_RANK | -0.776336 | - |
| DOCK_BASE_INTER_RANK | -1.013230 | - |
| DOCK_BASE_INTER_RANK | -0.798505 | - |
| DOCK_BASE_INTER_RANK | -0.790490 | - |
| DOCK_BASE_INTER_RANK | -0.824137 | - |
| DOCK_BASE_INTER_RANK | -1.053370 | - |
| DOCK_BASE_INTER_RANK | -1.139060 | - |
| DOCK_BASE_INTER_RANK | -1.043430 | - |
| DOCK_BASE_INTER_RANK | -1.058650 | - |
| DOCK_BASE_INTER_RANK | -0.999515 | - |
| DOCK_BASE_INTER_RANK | -0.859805 | - |
| DOCK_BASE_INTER_RANK | -0.994469 | - |
| DOCK_BASE_INTER_RANK | -0.858552 | - |
| 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 | 12.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 14.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 11.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 12.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 12.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 10.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 11.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 12.000000 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T06 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T08 | - |
| DOCK_EXPERIMENT | T05 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T06 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT | T18 | - |
| DOCK_EXPERIMENT | T13 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T21 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 21 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 6 | - |
| DOCK_EXPERIMENT_ID | 8 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 6 | - |
| DOCK_EXPERIMENT_ID | 14 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 13 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 18 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 5 | - |
| DOCK_FINAL_RANK | 3.124102 | - |
| DOCK_FINAL_RANK | 1.522628 | - |
| DOCK_FINAL_RANK | 4.298392 | - |
| DOCK_FINAL_RANK | 2.706630 | - |
| DOCK_FINAL_RANK | 3.086493 | - |
| DOCK_FINAL_RANK | 3.062936 | - |
| DOCK_FINAL_RANK | 1.056576 | - |
| DOCK_FINAL_RANK | 5.404412 | - |
| DOCK_FINAL_RANK | 1.158073 | - |
| DOCK_FINAL_RANK | 1.834566 | - |
| DOCK_FINAL_RANK | 1.708745 | - |
| DOCK_FINAL_RANK | 1.905114 | - |
| DOCK_FINAL_RANK | 4.451695 | - |
| DOCK_FINAL_RANK | 3.431813 | - |
| DOCK_FINAL_RANK | 2.482483 | - |
| DOCK_FINAL_RANK | 1.026770 | - |
| DOCK_FINAL_RANK | 4.283887 | - |
| DOCK_FINAL_RANK | 2.663283 | - |
| 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_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:ALA10 | 1 | - |
| DOCK_IFP::A:ALA15 | 1 | - |
| DOCK_IFP::A:ALA15 | 1 | - |
| DOCK_IFP::A:ALA15 | 1 | - |
| DOCK_IFP::A:ALA34 | 1 | - |
| DOCK_IFP::A:ALA34 | 1 | - |
| DOCK_IFP::A:ALA67 | 1 | - |
| DOCK_IFP::A:ALA96 | 1 | - |
| DOCK_IFP::A:ARG100 | 1 | - |
| DOCK_IFP::A:ARG100 | 1 | - |
| DOCK_IFP::A:ARG116 | 1 | - |
| DOCK_IFP::A:ARG116 | 1 | - |
| DOCK_IFP::A:ARG116 | 1 | - |
| DOCK_IFP::A:ARG137 | 1 | - |
| DOCK_IFP::A:ARG14 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG141 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG144 | 1 | - |
| DOCK_IFP::A:ARG154 | 1 | - |
| DOCK_IFP::A:ARG17 | 1 | - |
| DOCK_IFP::A:ARG242 | 1 | - |
| DOCK_IFP::A:ARG277 | 1 | - |
| DOCK_IFP::A:ARG337 | 1 | - |
| DOCK_IFP::A:ARG48 | 1 | - |
| DOCK_IFP::A:ARG48 | 1 | - |
| DOCK_IFP::A:ARG59 | 1 | - |
| DOCK_IFP::A:ARG59 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ASN103 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN65 | 1 | - |
| DOCK_IFP::A:ASP13 | 1 | - |
| DOCK_IFP::A:ASP13 | 1 | - |
| DOCK_IFP::A:ASP161 | 1 | - |
| DOCK_IFP::A:ASP22 | 1 | - |
| DOCK_IFP::A:ASP22 | 1 | - |
| DOCK_IFP::A:ASP243 | 1 | - |
| DOCK_IFP::A:ASP385 | 1 | - |
| DOCK_IFP::A:ASP52 | 1 | - |
| DOCK_IFP::A:ASP52 | 1 | - |
| DOCK_IFP::A:ASP54 | 1 | - |
| DOCK_IFP::A:ASP54 | 1 | - |
| DOCK_IFP::A:ASP88 | 1 | - |
| DOCK_IFP::A:CYS52 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:GLN220 | 1 | - |
| DOCK_IFP::A:GLN36 | 1 | - |
| DOCK_IFP::A:GLN56 | 1 | - |
| DOCK_IFP::A:GLN56 | 1 | - |
| DOCK_IFP::A:GLU138 | 1 | - |
| DOCK_IFP::A:GLU18 | 1 | - |
| DOCK_IFP::A:GLU274 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLU50 | 1 | - |
| DOCK_IFP::A:GLU50 | 1 | - |
| DOCK_IFP::A:GLY13 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY199 | 1 | - |
| DOCK_IFP::A:GLY201 | 1 | - |
| DOCK_IFP::A:GLY21 | 1 | - |
| DOCK_IFP::A:GLY236 | 1 | - |
| DOCK_IFP::A:GLY237 | 1 | - |
| DOCK_IFP::A:GLY276 | 1 | - |
| DOCK_IFP::A:GLY49 | 1 | - |
| DOCK_IFP::A:GLY50 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:GLY75 | 1 | - |
| DOCK_IFP::A:GLY75 | 1 | - |
| DOCK_IFP::A:GLY75 | 1 | - |
| DOCK_IFP::A:GLY77 | 1 | - |
| DOCK_IFP::A:GLY77 | 1 | - |
| DOCK_IFP::A:GLY77 | 1 | - |
| DOCK_IFP::A:HIS102 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS105 | 1 | - |
| DOCK_IFP::A:HIS14 | 1 | - |
| DOCK_IFP::A:HIS14 | 1 | - |
| DOCK_IFP::A:HIS14 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS141 | 1 | - |
| DOCK_IFP::A:HIS144 | 1 | - |
| DOCK_IFP::A:HIS197 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:ILE106 | 1 | - |
| DOCK_IFP::A:ILE115 | 1 | - |
| DOCK_IFP::A:ILE160 | 1 | - |
| DOCK_IFP::A:ILE160 | 1 | - |
| DOCK_IFP::A:ILE339 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE47 | 1 | - |
| DOCK_IFP::A:ILE47 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE76 | 1 | - |
| DOCK_IFP::A:ILE76 | 1 | - |
| DOCK_IFP::A:ILE76 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU101 | 1 | - |
| DOCK_IFP::A:LEU101 | 1 | - |
| DOCK_IFP::A:LEU17 | 1 | - |
| DOCK_IFP::A:LEU18 | 1 | - |
| DOCK_IFP::A:LEU194 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU339 | 1 | - |
| DOCK_IFP::A:LEU382 | 1 | - |
| DOCK_IFP::A:LEU68 | 1 | - |
| DOCK_IFP::A:LEU90 | 1 | - |
| DOCK_IFP::A:LEU90 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LEU97 | 1 | - |
| DOCK_IFP::A:LEU97 | 1 | - |
| DOCK_IFP::A:LYS13 | 1 | - |
| DOCK_IFP::A:LYS16 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS69 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET113 | 1 | - |
| DOCK_IFP::A:MET386 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET55 | 1 | - |
| DOCK_IFP::A:MET55 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE170 | 1 | - |
| DOCK_IFP::A:PHE189 | 1 | - |
| DOCK_IFP::A:PHE190 | 1 | - |
| DOCK_IFP::A:PHE238 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE383 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE58 | 1 | - |
| DOCK_IFP::A:PHE58 | 1 | - |
| DOCK_IFP::A:PHE74 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PHE94 | 1 | - |
| DOCK_IFP::A:PHE94 | 1 | - |
| DOCK_IFP::A:PHE97 | 1 | - |
| DOCK_IFP::A:PRO210 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO275 | 1 | - |
| DOCK_IFP::A:PRO338 | 1 | - |
| DOCK_IFP::A:PRO50 | 1 | - |
| DOCK_IFP::A:PRO52 | 1 | - |
| DOCK_IFP::A:PRO52 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO91 | 1 | - |
| DOCK_IFP::A:PRO91 | 1 | - |
| DOCK_IFP::A:PRO93 | 1 | - |
| DOCK_IFP::A:SER109 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER112 | 1 | - |
| DOCK_IFP::A:SER14 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER227 | 1 | - |
| DOCK_IFP::A:SER282 | 1 | - |
| DOCK_IFP::A:SER46 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER95 | 1 | - |
| DOCK_IFP::A:THR241 | 1 | - |
| DOCK_IFP::A:THR335 | 1 | - |
| DOCK_IFP::A:THR54 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR71 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:TRP21 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TRP47 | 1 | - |
| DOCK_IFP::A:TRP47 | 1 | - |
| DOCK_IFP::A:TYR110 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR166 | 1 | - |
| DOCK_IFP::A:TYR166 | 1 | - |
| DOCK_IFP::A:TYR174 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR278 | 1 | - |
| DOCK_IFP::A:TYR389 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR98 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL187 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL211 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL230 | 1 | - |
| DOCK_IFP::A:VAL32 | 1 | - |
| DOCK_IFP::A:VAL32 | 1 | - |
| DOCK_IFP::A:VAL33 | 1 | - |
| DOCK_IFP::A:VAL33 | 1 | - |
| DOCK_IFP::A:VAL336 | 1 | - |
| DOCK_IFP::A:VAL49 | 1 | - |
| DOCK_IFP::A:VAL49 | 1 | - |
| DOCK_IFP::A:VAL53 | 1 | - |
| DOCK_IFP::A:VAL58 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ARG113 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ASP10 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:CYS69 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLY70 | 1 | - |
| DOCK_IFP::B:GLY72 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY74 | 1 | - |
| DOCK_IFP::B:GLY75 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:HIS11 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:ILE73 | 1 | - |
| DOCK_IFP::B:ILE76 | 1 | - |
| DOCK_IFP::B:LEU94 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET75 | 1 | - |
| DOCK_IFP::B:MET78 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE91 | 1 | - |
| DOCK_IFP::B:PRO12 | 1 | - |
| DOCK_IFP::B:PRO50 | 1 | - |
| DOCK_IFP::B:PRO88 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER71 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:SER86 | 1 | - |
| DOCK_IFP::B:THR83 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TYR46 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL87 | 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_MAX_CLASH_OVERLAP | 0.611740 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611718 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611807 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611718 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611751 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611793 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611786 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611752 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.612269 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611789 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611833 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611685 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611805 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611767 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.635219 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611710 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611751 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.611820 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 3 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_PRE_RANK | 1.503267 | - |
| DOCK_PRE_RANK | 3.395001 | - |
| DOCK_PRE_RANK | 4.277501 | - |
| DOCK_PRE_RANK | 4.424848 | - |
| DOCK_PRE_RANK | 1.886891 | - |
| DOCK_PRE_RANK | 0.995442 | - |
| DOCK_PRE_RANK | 1.689690 | - |
| DOCK_PRE_RANK | 4.250192 | - |
| DOCK_PRE_RANK | 1.807579 | - |
| DOCK_PRE_RANK | 3.056263 | - |
| DOCK_PRE_RANK | 5.379458 | - |
| DOCK_PRE_RANK | 1.125720 | - |
| DOCK_PRE_RANK | 2.460027 | - |
| DOCK_PRE_RANK | 2.684418 | - |
| DOCK_PRE_RANK | 2.630729 | - |
| DOCK_PRE_RANK | 0.999585 | - |
| DOCK_PRE_RANK | 3.033931 | - |
| DOCK_PRE_RANK | 3.097422 | - |
| DOCK_PRIMARY_POSE_ID | 335 | - |
| DOCK_PRIMARY_POSE_ID | 11796 | - |
| DOCK_PRIMARY_POSE_ID | 9115 | - |
| DOCK_PRIMARY_POSE_ID | 987 | - |
| DOCK_PRIMARY_POSE_ID | 7023 | - |
| DOCK_PRIMARY_POSE_ID | 8334 | - |
| DOCK_PRIMARY_POSE_ID | 5004 | - |
| DOCK_PRIMARY_POSE_ID | 5642 | - |
| DOCK_PRIMARY_POSE_ID | 6309 | - |
| DOCK_PRIMARY_POSE_ID | 2958 | - |
| DOCK_PRIMARY_POSE_ID | 7661 | - |
| DOCK_PRIMARY_POSE_ID | 3643 | - |
| DOCK_PRIMARY_POSE_ID | 1663 | - |
| DOCK_PRIMARY_POSE_ID | 13828 | - |
| 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_t12 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t06 | - |
| DOCK_REPORT_ID | selection_import_t14 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t02 | - |
| DOCK_REPORT_ID | selection_import_t21 | - |
| DOCK_REPORT_ID | selection_import_t06 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t08 | - |
| DOCK_REPORT_ID | selection_import_t05 | - |
| DOCK_REPORT_ID | selection_import_t01 | - |
| DOCK_REPORT_ID | selection_import_t18 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t13 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE115;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9 | - |
| 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 | A:ARG48;A:ASP52;A:ILE45;A:LYS57;A:MET53;A:PHE56;A:PRO50;A:THR54;A:TRP47;A:VAL49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:GLU138;A:HIS105;A:HIS141;A:MET101;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:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93;A:TRP47;A:VAL49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA67;A:ARG154;A:ARG277;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 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:TYR166;A:VAL32;A:VAL33 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:LEU18;A:LEU229;A:LYS16;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR194;A:VAL230 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336 | - |
| DOCK_RESIDUE_CONTACTS | A:GLN220;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PRO27;A:PRO62;A:SER60;A:TRP25 | - |
| 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:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:TYR166;A:VAL32;A:VAL33 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:SER46;A:THR74;A:TYR49 | - |
| 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 | -27.048700 | - |
| DOCK_SCORE | -28.305400 | - |
| DOCK_SCORE | -19.147500 | - |
| DOCK_SCORE | -27.213700 | - |
| DOCK_SCORE | -26.255100 | - |
| DOCK_SCORE | -20.472300 | - |
| DOCK_SCORE | -30.513800 | - |
| DOCK_SCORE | -19.855000 | - |
| DOCK_SCORE | -31.767700 | - |
| DOCK_SCORE | -29.243000 | - |
| DOCK_SCORE | -27.479100 | - |
| DOCK_SCORE | -26.334300 | - |
| DOCK_SCORE | -20.615900 | - |
| DOCK_SCORE | -25.996900 | - |
| DOCK_SCORE | -27.852000 | - |
| DOCK_SCORE | -23.304700 | - |
| DOCK_SCORE | -19.685200 | - |
| DOCK_SCORE | -26.428400 | - |
| DOCK_SCORE_INTER | -29.050200 | - |
| DOCK_SCORE_INTER | -30.396800 | - |
| DOCK_SCORE_INTER | -24.771200 | - |
| DOCK_SCORE_INTER | -31.303000 | - |
| DOCK_SCORE_INTER | -28.244500 | - |
| DOCK_SCORE_INTER | -29.985400 | - |
| DOCK_SCORE_INTER | -29.834100 | - |
| DOCK_SCORE_INTER | -25.756600 | - |
| DOCK_SCORE_INTER | -31.759500 | - |
| DOCK_SCORE_INTER | -27.107700 | - |
| DOCK_SCORE_INTER | -31.601200 | - |
| DOCK_SCORE_INTER | -25.794200 | - |
| DOCK_SCORE_INTER | -23.714700 | - |
| DOCK_SCORE_INTER | -23.290100 | - |
| DOCK_SCORE_INTER | -34.171800 | - |
| DOCK_SCORE_INTER | -34.938800 | - |
| DOCK_SCORE_INTER | -23.955100 | - |
| DOCK_SCORE_INTER | -24.724100 | - |
| DOCK_SCORE_INTER_KCAL | -5.562747 | - |
| DOCK_SCORE_INTER_KCAL | -7.161893 | - |
| DOCK_SCORE_INTER_KCAL | -6.151861 | - |
| DOCK_SCORE_INTER_KCAL | -6.474566 | - |
| DOCK_SCORE_INTER_KCAL | -5.721580 | - |
| DOCK_SCORE_INTER_KCAL | -7.547820 | - |
| DOCK_SCORE_INTER_KCAL | -8.344993 | - |
| DOCK_SCORE_INTER_KCAL | -7.476596 | - |
| DOCK_SCORE_INTER_KCAL | -6.160841 | - |
| DOCK_SCORE_INTER_KCAL | -5.905252 | - |
| DOCK_SCORE_INTER_KCAL | -5.664161 | - |
| DOCK_SCORE_INTER_KCAL | -7.125755 | - |
| DOCK_SCORE_INTER_KCAL | -8.161798 | - |
| DOCK_SCORE_INTER_KCAL | -6.746086 | - |
| DOCK_SCORE_INTER_KCAL | -7.585630 | - |
| DOCK_SCORE_INTER_KCAL | -5.916502 | - |
| DOCK_SCORE_INTER_KCAL | -7.260154 | - |
| DOCK_SCORE_INTER_KCAL | -6.938524 | - |
| DOCK_SCORE_INTER_NORM | -0.825708 | - |
| DOCK_SCORE_INTER_NORM | -1.058650 | - |
| DOCK_SCORE_INTER_NORM | -1.053370 | - |
| DOCK_SCORE_INTER_NORM | -0.824137 | - |
| DOCK_SCORE_INTER_NORM | -0.999515 | - |
| DOCK_SCORE_INTER_NORM | -0.776336 | - |
| DOCK_SCORE_INTER_NORM | -0.994469 | - |
| DOCK_SCORE_INTER_NORM | -0.858552 | - |
| DOCK_SCORE_INTER_NORM | -1.013230 | - |
| DOCK_SCORE_INTER_NORM | -0.790490 | - |
| DOCK_SCORE_INTER_NORM | -0.798505 | - |
| DOCK_SCORE_INTER_NORM | -1.164630 | - |
| DOCK_SCORE_INTER_NORM | -1.043430 | - |
| DOCK_SCORE_INTER_NORM | -0.903590 | - |
| DOCK_SCORE_INTER_NORM | -0.941482 | - |
| DOCK_SCORE_INTER_NORM | -0.968338 | - |
| DOCK_SCORE_INTER_NORM | -1.139060 | - |
| DOCK_SCORE_INTER_NORM | -0.859805 | - |
| DOCK_SCORE_INTRA | 4.142630 | - |
| DOCK_SCORE_INTRA | 3.657950 | - |
| DOCK_SCORE_INTRA | 2.785390 | - |
| DOCK_SCORE_INTRA | 4.544890 | - |
| DOCK_SCORE_INTRA | 3.242380 | - |
| DOCK_SCORE_INTRA | 3.874580 | - |
| DOCK_SCORE_INTRA | 3.053290 | - |
| DOCK_SCORE_INTRA | 3.171060 | - |
| DOCK_SCORE_INTRA | 5.038870 | - |
| DOCK_SCORE_INTRA | 3.450970 | - |
| DOCK_SCORE_INTRA | -0.540182 | - |
| DOCK_SCORE_INTRA | 2.358230 | - |
| DOCK_SCORE_INTRA | 3.803030 | - |
| DOCK_SCORE_INTRA | 1.680050 | - |
| DOCK_SCORE_INTRA | 4.141710 | - |
| DOCK_SCORE_INTRA | -1.722500 | - |
| DOCK_SCORE_INTRA | 3.795820 | - |
| DOCK_SCORE_INTRA | 1.816080 | - |
| DOCK_SCORE_INTRA_KCAL | 0.774429 | - |
| DOCK_SCORE_INTRA_KCAL | 0.757395 | - |
| DOCK_SCORE_INTRA_KCAL | 0.433763 | - |
| DOCK_SCORE_INTRA_KCAL | 0.908339 | - |
| DOCK_SCORE_INTRA_KCAL | 0.989231 | - |
| DOCK_SCORE_INTRA_KCAL | -0.411412 | - |
| DOCK_SCORE_INTRA_KCAL | 0.906616 | - |
| DOCK_SCORE_INTRA_KCAL | 0.665279 | - |
| DOCK_SCORE_INTRA_KCAL | 0.925428 | - |
| DOCK_SCORE_INTRA_KCAL | -0.129020 | - |
| DOCK_SCORE_INTRA_KCAL | 0.401273 | - |
| DOCK_SCORE_INTRA_KCAL | 0.989451 | - |
| DOCK_SCORE_INTRA_KCAL | 1.085529 | - |
| DOCK_SCORE_INTRA_KCAL | 1.203514 | - |
| DOCK_SCORE_INTRA_KCAL | 0.729266 | - |
| DOCK_SCORE_INTRA_KCAL | 0.563254 | - |
| DOCK_SCORE_INTRA_KCAL | 0.824250 | - |
| DOCK_SCORE_INTRA_KCAL | 0.873687 | - |
| DOCK_SCORE_INTRA_NORM | 0.138088 | - |
| DOCK_SCORE_INTRA_NORM | 0.060536 | - |
| DOCK_SCORE_INTRA_NORM | -0.018006 | - |
| DOCK_SCORE_INTRA_NORM | 0.167962 | - |
| DOCK_SCORE_INTRA_NORM | 0.151496 | - |
| DOCK_SCORE_INTRA_NORM | 0.126527 | - |
| DOCK_SCORE_INTRA_NORM | 0.129153 | - |
| DOCK_SCORE_INTRA_NORM | 0.126768 | - |
| DOCK_SCORE_INTRA_NORM | 0.101776 | - |
| DOCK_SCORE_INTRA_NORM | 0.078608 | - |
| DOCK_SCORE_INTRA_NORM | 0.121932 | - |
| DOCK_SCORE_INTRA_NORM | 0.056002 | - |
| DOCK_SCORE_INTRA_NORM | 0.138057 | - |
| DOCK_SCORE_INTRA_NORM | -0.057417 | - |
| DOCK_SCORE_INTRA_NORM | 0.105702 | - |
| DOCK_SCORE_INTRA_NORM | 0.108079 | - |
| DOCK_SCORE_INTRA_NORM | 0.092846 | - |
| DOCK_SCORE_INTRA_NORM | 0.115032 | - |
| DOCK_SCORE_KCAL | -4.889727 | - |
| DOCK_SCORE_KCAL | -7.587588 | - |
| DOCK_SCORE_KCAL | -6.760632 | - |
| DOCK_SCORE_KCAL | -6.209256 | - |
| DOCK_SCORE_KCAL | -4.701731 | - |
| DOCK_SCORE_KCAL | -6.289842 | - |
| DOCK_SCORE_KCAL | -6.460474 | - |
| DOCK_SCORE_KCAL | -6.563273 | - |
| DOCK_SCORE_KCAL | -6.312318 | - |
| DOCK_SCORE_KCAL | -4.924025 | - |
| DOCK_SCORE_KCAL | -6.270926 | - |
| DOCK_SCORE_KCAL | -4.742287 | - |
| DOCK_SCORE_KCAL | -5.566234 | - |
| DOCK_SCORE_KCAL | -6.984574 | - |
| DOCK_SCORE_KCAL | -6.499883 | - |
| DOCK_SCORE_KCAL | -6.652339 | - |
| DOCK_SCORE_KCAL | -7.288099 | - |
| DOCK_SCORE_KCAL | -4.573304 | - |
| DOCK_SCORE_NORM | -0.915969 | - |
| DOCK_SCORE_NORM | -0.866562 | - |
| DOCK_SCORE_NORM | -0.875169 | - |
| DOCK_SCORE_NORM | -0.928400 | - |
| DOCK_SCORE_NORM | -0.877811 | - |
| DOCK_SCORE_NORM | -0.687195 | - |
| DOCK_SCORE_NORM | -0.880946 | - |
| DOCK_SCORE_NORM | -1.017130 | - |
| DOCK_SCORE_NORM | -0.943513 | - |
| DOCK_SCORE_NORM | -0.907122 | - |
| DOCK_SCORE_NORM | -0.638249 | - |
| DOCK_SCORE_NORM | -1.058920 | - |
| DOCK_SCORE_NORM | -0.682411 | - |
| DOCK_SCORE_NORM | -0.901623 | - |
| DOCK_SCORE_NORM | -0.656175 | - |
| DOCK_SCORE_NORM | -0.974766 | - |
| DOCK_SCORE_NORM | -0.661833 | - |
| DOCK_SCORE_NORM | -0.776822 | - |
| 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 | 0.280794 | - |
| DOCK_SCORE_RESTR | 0.000918 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.304339 | - |
| 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 | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000031 | - |
| DOCK_SCORE_RESTR_NORM | 0.009360 | - |
| 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 | 0.010145 | - |
| 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_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_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_SOURCE_FILE | T08_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T21_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T09_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T10_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T10_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T18_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T02_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T10_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T06_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T11_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T06_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T13_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T14_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T05_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_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_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_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 | MK151 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK216 | - |
| DOCK_SOURCE_NAME | MK213 | - |
| DOCK_SOURCE_NAME | MK151 | - |
| 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_STRAIN_DELTA | 25.070445 | - |
| DOCK_STRAIN_DELTA | 25.906725 | - |
| DOCK_STRAIN_DELTA | 16.721441 | - |
| DOCK_STRAIN_DELTA | 15.084695 | - |
| DOCK_STRAIN_DELTA | 21.377766 | - |
| DOCK_STRAIN_DELTA | 14.302564 | - |
| DOCK_STRAIN_DELTA | 39.974187 | - |
| DOCK_STRAIN_DELTA | 22.882041 | - |
| DOCK_STRAIN_DELTA | 19.987717 | - |
| DOCK_STRAIN_DELTA | 27.769990 | - |
| DOCK_STRAIN_DELTA | 21.478142 | - |
| DOCK_STRAIN_DELTA | 15.365635 | - |
| DOCK_STRAIN_DELTA | 25.197401 | - |
| DOCK_STRAIN_DELTA | 21.257489 | - |
| DOCK_STRAIN_DELTA | 23.701057 | - |
| DOCK_STRAIN_DELTA | 21.618584 | - |
| DOCK_STRAIN_DELTA | 17.831055 | - |
| DOCK_STRAIN_DELTA | 18.031171 | - |
| 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 | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T21 | - |
| DOCK_TARGET | T08 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T13 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T06 | - |
| DOCK_TARGET | T11 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T06 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T18 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T05 | - |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|
| T08 | T08 | selection_import_t08 | 1 native pose available |
1.0267699428225585 | -31.7677 | 10 | 0.53 | - | Best pose |
| T05 | T05 | selection_import_t05 | 1 native pose available |
1.0565759821753493 | -27.2137 | 8 | 0.47 | - | Best pose |
| T18 | T18 | selection_import_t18 | 1 native pose available |
1.158072578337196 | -20.4723 | 10 | 0.77 | - | Best pose |
| T03 | T03 | selection_import_t03 | 2 native pose available |
1.522628122716502 | -25.9969 | 8 | 0.40 | - | Best pose |
| T06 | T06 | selection_import_t06 | 2 native pose available |
1.708744967754064 | -20.6159 | 14 | 0.67 | - | Best pose |
| T02 | T02 | selection_import_t02 | 1 native pose available |
1.905113599274035 | -26.3343 | 9 | 0.43 | - | Best pose |
| T12 | T12 | selection_import_t12 | 1 native pose available |
2.4824832058938013 | -29.243 | 15 | 0.94 | - | Best pose |
| T13 | T13 | selection_import_t13 | 1 native pose available |
2.663282674439042 | -30.5138 | 15 | 0.79 | - | Best pose |
| T21 | T21 | selection_import_t21 | 1 native pose available |
2.7066301048038337 | -23.3047 | 13 | 0.93 | - | Best pose |
| T01 | T01 | selection_import_t01 | 1 native pose available |
3.062936325722447 | -27.4791 | 18 | 0.86 | - | Best pose |
| T09 | T09 | selection_import_t09 | 1 native pose available |
3.0864929722424383 | -26.4284 | 13 | 0.62 | - | Best pose |
| T10 | T10 | selection_import_t10 | 3 native pose available |
3.431812628247348 | -26.2551 | 17 | 1.00 | - | Best pose |
| T14 | T14 | selection_import_t14 | 1 native pose available |
4.451695165235262 | -19.1475 | 9 | 0.60 | - | Best pose |
| T11 | T11 | selection_import_t11 | 1 native pose available |
5.404412263953654 | -19.6852 | 12 | 0.67 | - | Best pose |
T08 — T08 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 263 | 1.0267699428225585 | -1.16463 | -31.7677 | 11 | 13 | 10 | 0.53 | 0.50 | 0.60 | 0.60 | - | no | geometry warning; 12 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.6 | Open pose |
T05 — T05 1 poses · report selection_import_t05
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 248 | 1.0565759821753493 | -1.05865 | -27.2137 | 11 | 11 | 8 | 0.47 | 0.43 | 0.33 | 0.60 | - | no | geometry warning; 13 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 40.0 | Open pose |
T18 — T18 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 275 | 1.158072578337196 | -0.79049 | -20.4723 | 4 | 16 | 10 | 0.77 | - | - | - | - | no | geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 25.1 | Open pose |
T03 — T03 2 poses · report selection_import_t03
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 326 | 1.522628122716502 | -0.968338 | -25.9969 | 6 | 13 | 8 | 0.40 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 14 clashes; 6 protein contact clashes | Open pose |
| 308 | 3.1241016565923485 | -1.04343 | -27.852 | 6 | 10 | 6 | 0.30 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.3 | Open pose |
T06 — T06 2 poses · report selection_import_t06
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 244 | 1.708744967754064 | -0.825708 | -20.6159 | 5 | 19 | 14 | 0.67 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 11 clashes; 8 protein contact clashes | Open pose |
| 257 | 1.8345663825114074 | -0.798505 | -19.855 | 3 | 19 | 14 | 0.67 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 21.5 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 309 | 1.905113599274035 | -0.859805 | -26.3343 | 3 | 12 | 9 | 0.43 | 0.00 | 0.20 | 0.20 | - | no | geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash | Open pose |
T12 — T12 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 209 | 2.4824832058938013 | -1.05337 | -29.243 | 13 | 18 | 15 | 0.94 | 0.50 | 0.60 | 0.60 | - | no | geometry warning; 12 clashes; 1 protein clash | Open pose |
T13 — T13 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 204 | 2.663282674439042 | -1.13906 | -30.5138 | 11 | 18 | 15 | 0.79 | 0.44 | 0.57 | 0.57 | - | no | geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.2 | Open pose |
T21 — T21 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 270 | 2.7066301048038337 | -0.90359 | -23.3047 | 8 | 16 | 13 | 0.93 | 0.42 | 0.56 | 0.75 | - | no | geometry warning; 13 clashes; 1 protein clash | Open pose |
T01 — T01 1 poses · report selection_import_t01
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 335 | 3.062936325722447 | -0.858552 | -27.4791 | 7 | 19 | 18 | 0.86 | 0.60 | 0.60 | 0.60 | - | no | geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.9 | Open pose |
T09 — T09 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 224 | 3.0864929722424383 | -0.941482 | -26.4284 | 4 | 18 | 13 | 0.62 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.7 | Open pose |
T10 — T10 3 poses · report selection_import_t10
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 210 | 3.431812628247348 | -1.01323 | -26.2551 | 13 | 17 | 17 | 1.00 | 0.38 | 0.36 | 0.55 | - | no | geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.8 | Open pose |
| 200 | 4.283886601626247 | -0.994469 | -27.0487 | 13 | 17 | 17 | 1.00 | 0.38 | 0.36 | 0.55 | - | no | geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 25.9 | Open pose |
| 213 | 4.298392329825456 | -0.999515 | -28.3054 | 11 | 16 | 15 | 0.88 | 0.38 | 0.36 | 0.45 | - | no | geometry warning; 12 clashes; 2 protein clashes | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 307 | 4.451695165235262 | -0.776336 | -19.1475 | 5 | 13 | 9 | 0.60 | 0.00 | 0.20 | 0.20 | - | no | geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 21.4 | Open pose |
T11 — T11 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 249 | 5.404412263953654 | -0.824137 | -19.6852 | 7 | 12 | 12 | 0.67 | 0.40 | 0.40 | 0.50 | - | no | geometry warning; 13 clashes; 3 protein clashes | 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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