SMILES: O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1
Formula: C20H19N3O6S2 | MW: 461.52100000000036
LogP: 2.778500000000001 | TPSA: 103.99000000000001
HBA/HBD: 9/- | RotB: 6
InChIKey: ADNYXMUCYMCKQX-UHFFFAOYSA-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 | -0.848599 | - |
| DOCK_BASE_INTER_RANK | -0.848148 | - |
| DOCK_BASE_INTER_RANK | -0.940039 | - |
| DOCK_BASE_INTER_RANK | -0.856427 | - |
| DOCK_BASE_INTER_RANK | -0.811185 | - |
| DOCK_BASE_INTER_RANK | -0.989791 | - |
| DOCK_BASE_INTER_RANK | -0.874039 | - |
| DOCK_BASE_INTER_RANK | -0.908661 | - |
| DOCK_BASE_INTER_RANK | -0.949521 | - |
| DOCK_BASE_INTER_RANK | -0.950541 | - |
| DOCK_BASE_INTER_RANK | -0.882026 | - |
| DOCK_BASE_INTER_RANK | -0.897555 | - |
| DOCK_BASE_INTER_RANK | -1.008350 | - |
| DOCK_BASE_INTER_RANK | -0.767307 | - |
| DOCK_BASE_INTER_RANK | -0.829303 | - |
| DOCK_BASE_INTER_RANK | -0.773608 | - |
| DOCK_BASE_INTER_RANK | -0.732121 | - |
| 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 | 9.000000 | - |
| DOCK_CLASH_COUNT | 9.000000 | - |
| DOCK_CLASH_COUNT | 8.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 8.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 8.000000 | - |
| DOCK_CLASH_COUNT | 8.000000 | - |
| DOCK_CLASH_COUNT | 9.000000 | - |
| DOCK_CLASH_COUNT | 8.000000 | - |
| DOCK_CLASH_COUNT | 8.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 9.000000 | - |
| DOCK_CLASH_COUNT | 10.000000 | - |
| DOCK_CLASH_COUNT | 9.000000 | - |
| DOCK_CLASH_COUNT | 9.000000 | - |
| DOCK_CLASH_COUNT | 9.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 13.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 10.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 12.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T02 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T04 | - |
| DOCK_EXPERIMENT | T05 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T13 | - |
| DOCK_EXPERIMENT | T15 | - |
| DOCK_EXPERIMENT | T16 | - |
| DOCK_EXPERIMENT | T16 | - |
| DOCK_EXPERIMENT | T17 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 2 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 4 | - |
| DOCK_EXPERIMENT_ID | 5 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 13 | - |
| DOCK_EXPERIMENT_ID | 15 | - |
| DOCK_EXPERIMENT_ID | 16 | - |
| DOCK_EXPERIMENT_ID | 16 | - |
| DOCK_EXPERIMENT_ID | 17 | - |
| DOCK_FINAL_RANK | 0.954473 | - |
| DOCK_FINAL_RANK | 1.374105 | - |
| DOCK_FINAL_RANK | 1.805802 | - |
| DOCK_FINAL_RANK | 2.099488 | - |
| DOCK_FINAL_RANK | 0.270979 | - |
| DOCK_FINAL_RANK | 4.484717 | - |
| DOCK_FINAL_RANK | 2.283221 | - |
| DOCK_FINAL_RANK | 2.831215 | - |
| DOCK_FINAL_RANK | 2.986601 | - |
| DOCK_FINAL_RANK | 3.572589 | - |
| DOCK_FINAL_RANK | 2.859116 | - |
| DOCK_FINAL_RANK | 3.588860 | - |
| DOCK_FINAL_RANK | 3.435617 | - |
| DOCK_FINAL_RANK | 1.800777 | - |
| DOCK_FINAL_RANK | 2.018218 | - |
| DOCK_FINAL_RANK | 2.939096 | - |
| DOCK_FINAL_RANK | 1.219650 | - |
| 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_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:ALA111 | 1 | - |
| DOCK_IFP::A:ALA15 | 1 | - |
| DOCK_IFP::A:ALA15 | 1 | - |
| DOCK_IFP::A:ALA15 | 1 | - |
| DOCK_IFP::A:ALA209 | 1 | - |
| DOCK_IFP::A:ALA209 | 1 | - |
| DOCK_IFP::A:ALA284 | 1 | - |
| DOCK_IFP::A:ALA67 | 1 | - |
| DOCK_IFP::A:ALA90 | 1 | - |
| DOCK_IFP::A:ALA90 | 1 | - |
| DOCK_IFP::A:ALA90 | 1 | - |
| DOCK_IFP::A:ARG116 | 1 | - |
| DOCK_IFP::A:ARG116 | 1 | - |
| DOCK_IFP::A:ARG116 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG140 | 1 | - |
| DOCK_IFP::A:ARG144 | 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:ARG17 | 1 | - |
| DOCK_IFP::A:ARG228 | 1 | - |
| DOCK_IFP::A:ARG277 | 1 | - |
| DOCK_IFP::A:ARG287 | 1 | - |
| DOCK_IFP::A:ARG29 | 1 | - |
| DOCK_IFP::A:ARG48 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ARG97 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN106 | 1 | - |
| DOCK_IFP::A:ASN112 | 1 | - |
| DOCK_IFP::A:ASN91 | 1 | - |
| DOCK_IFP::A:ASN91 | 1 | - |
| DOCK_IFP::A:ASP13 | 1 | - |
| DOCK_IFP::A:ASP13 | 1 | - |
| DOCK_IFP::A:ASP13 | 1 | - |
| DOCK_IFP::A:ASP22 | 1 | - |
| DOCK_IFP::A:ASP232 | 1 | - |
| DOCK_IFP::A:ASP332 | 1 | - |
| DOCK_IFP::A:ASP52 | 1 | - |
| DOCK_IFP::A:ASP52 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:GLN104 | 1 | - |
| DOCK_IFP::A:GLU138 | 1 | - |
| DOCK_IFP::A:GLU274 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLY196 | 1 | - |
| DOCK_IFP::A:GLY197 | 1 | - |
| DOCK_IFP::A:GLY21 | 1 | - |
| DOCK_IFP::A:GLY214 | 1 | - |
| DOCK_IFP::A:GLY214 | 1 | - |
| DOCK_IFP::A:GLY215 | 1 | - |
| DOCK_IFP::A:GLY215 | 1 | - |
| DOCK_IFP::A:GLY225 | 1 | - |
| DOCK_IFP::A:GLY235 | 1 | - |
| DOCK_IFP::A:GLY236 | 1 | - |
| DOCK_IFP::A:GLY237 | 1 | - |
| DOCK_IFP::A:GLY276 | 1 | - |
| DOCK_IFP::A:GLY286 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:HIS105 | 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:HIS141 | 1 | - |
| DOCK_IFP::A:HIS197 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:HIS241 | 1 | - |
| DOCK_IFP::A:ILE199 | 1 | - |
| DOCK_IFP::A:ILE285 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE45 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE61 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU101 | 1 | - |
| DOCK_IFP::A:LEU101 | 1 | - |
| DOCK_IFP::A:LEU136 | 1 | - |
| DOCK_IFP::A:LEU136 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU188 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU226 | 1 | - |
| DOCK_IFP::A:LEU227 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU229 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU332 | 1 | - |
| DOCK_IFP::A:LEU334 | 1 | - |
| DOCK_IFP::A:LEU68 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LEU94 | 1 | - |
| DOCK_IFP::A:LYS211 | 1 | - |
| DOCK_IFP::A:LYS211 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS57 | 1 | - |
| DOCK_IFP::A:LYS69 | 1 | - |
| DOCK_IFP::A:LYS89 | 1 | - |
| DOCK_IFP::A:LYS89 | 1 | - |
| DOCK_IFP::A:LYS93 | 1 | - |
| DOCK_IFP::A:LYS93 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET233 | 1 | - |
| DOCK_IFP::A:MET333 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NAP201 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP301 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:NDP302 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE113 | 1 | - |
| DOCK_IFP::A:PHE170 | 1 | - |
| DOCK_IFP::A:PHE198 | 1 | - |
| DOCK_IFP::A:PHE230 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE56 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PHE91 | 1 | - |
| DOCK_IFP::A:PRO113 | 1 | - |
| DOCK_IFP::A:PRO187 | 1 | - |
| DOCK_IFP::A:PRO212 | 1 | - |
| DOCK_IFP::A:PRO212 | 1 | - |
| DOCK_IFP::A:PRO213 | 1 | - |
| DOCK_IFP::A:PRO213 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO88 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER111 | 1 | - |
| DOCK_IFP::A:SER112 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER200 | 1 | - |
| DOCK_IFP::A:SER364 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER86 | 1 | - |
| DOCK_IFP::A:THR117 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:THR83 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TRP47 | 1 | - |
| DOCK_IFP::A:TRP92 | 1 | - |
| DOCK_IFP::A:TRP92 | 1 | - |
| DOCK_IFP::A:TYR114 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR191 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR194 | 1 | - |
| DOCK_IFP::A:TYR210 | 1 | - |
| DOCK_IFP::A:TYR331 | 1 | - |
| DOCK_IFP::A:TYR34 | 1 | - |
| DOCK_IFP::A:TYR389 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR97 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL156 | 1 | - |
| DOCK_IFP::A:VAL230 | 1 | - |
| DOCK_IFP::A:VAL230 | 1 | - |
| DOCK_IFP::A:VAL49 | 1 | - |
| DOCK_IFP::A:VAL87 | 1 | - |
| DOCK_IFP::A:VAL88 | 1 | - |
| DOCK_IFP::A:VAL88 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA209 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ALA90 | 1 | - |
| DOCK_IFP::B:ARG116 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ARG74 | 1 | - |
| DOCK_IFP::B:ASN208 | 1 | - |
| DOCK_IFP::B:ASN245 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLY214 | 1 | - |
| DOCK_IFP::B:GLY215 | 1 | - |
| DOCK_IFP::B:GLY246 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY77 | 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:ILE76 | 1 | - |
| DOCK_IFP::B:LEU73 | 1 | - |
| DOCK_IFP::B:LYS211 | 1 | - |
| DOCK_IFP::B:LYS89 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET70 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PRO212 | 1 | - |
| DOCK_IFP::B:PRO213 | 1 | - |
| DOCK_IFP::B:PRO88 | 1 | - |
| DOCK_IFP::B:SER44 | 1 | - |
| DOCK_IFP::B:SER74 | 1 | - |
| DOCK_IFP::B:SER86 | 1 | - |
| DOCK_IFP::B:TRP47 | 1 | - |
| DOCK_IFP::B:TYR162 | 1 | - |
| DOCK_IFP::B:TYR49 | 1 | - |
| DOCK_IFP::B:VAL156 | 1 | - |
| DOCK_IFP::B:VAL30 | 1 | - |
| DOCK_IFP::B:VAL31 | 1 | - |
| DOCK_IFP::B:VAL49 | 1 | - |
| DOCK_IFP::B:VAL87 | 1 | - |
| DOCK_IFP::B:VAL88 | 1 | - |
| DOCK_IFP::D:ARG287 | 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_MAX_CLASH_OVERLAP | 0.641633 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641644 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641868 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641575 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641618 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641621 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641841 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641644 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641874 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641873 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641670 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641776 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641586 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641801 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641770 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641665 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.641806 | - |
| 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 | 3 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_PRE_RANK | 0.932559 | - |
| DOCK_PRE_RANK | 1.349847 | - |
| DOCK_PRE_RANK | 1.775841 | - |
| DOCK_PRE_RANK | 2.075136 | - |
| DOCK_PRE_RANK | 0.247468 | - |
| DOCK_PRE_RANK | 4.464076 | - |
| DOCK_PRE_RANK | 2.256767 | - |
| DOCK_PRE_RANK | 2.805086 | - |
| DOCK_PRE_RANK | 2.959696 | - |
| DOCK_PRE_RANK | 3.542427 | - |
| DOCK_PRE_RANK | 2.833941 | - |
| DOCK_PRE_RANK | 3.552615 | - |
| DOCK_PRE_RANK | 3.413265 | - |
| DOCK_PRE_RANK | 1.770431 | - |
| DOCK_PRE_RANK | 1.988212 | - |
| DOCK_PRE_RANK | 2.909816 | - |
| DOCK_PRE_RANK | 1.192135 | - |
| DOCK_PRIMARY_POSE_ID | 513 | - |
| DOCK_PRIMARY_POSE_ID | 1184 | - |
| DOCK_PRIMARY_POSE_ID | 1840 | - |
| DOCK_PRIMARY_POSE_ID | 2491 | - |
| DOCK_PRIMARY_POSE_ID | 3135 | - |
| DOCK_PRIMARY_POSE_ID | 5523 | - |
| DOCK_PRIMARY_POSE_ID | 6187 | - |
| DOCK_PRIMARY_POSE_ID | 7541 | - |
| DOCK_PRIMARY_POSE_ID | 8580 | - |
| DOCK_PRIMARY_POSE_ID | 9600 | - |
| DOCK_PRIMARY_POSE_ID | 10690 | - |
| DOCK_PRIMARY_POSE_ID | 10982 | - |
| 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_t01 | - |
| DOCK_REPORT_ID | selection_import_t02 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t04 | - |
| DOCK_REPORT_ID | selection_import_t05 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t13 | - |
| DOCK_REPORT_ID | selection_import_t15 | - |
| DOCK_REPORT_ID | selection_import_t16 | - |
| DOCK_REPORT_ID | selection_import_t16 | - |
| DOCK_REPORT_ID | selection_import_t17 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TRP25;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER86;A:THR83;A:VAL156;A:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:TRP47;A:VAL49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLU138;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU136;A:THR74;A:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLN104;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:LEU136;A:THR74;A:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:THR117;A:THR74;A:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:HIS105;A:HIS141;A:TYR97;B:ARG116;B:ARG46;B:GLY73;B:HIS14;B:ILE15 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR331;A:TYR389 | - |
| DOCK_RESIDUE_CONTACTS | B:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO212;A:PRO213;A:TRP92;A:VAL88 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA284;A:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCAFFOLD | O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 | - |
| DOCK_SCORE | -22.718000 | - |
| DOCK_SCORE | -20.440000 | - |
| DOCK_SCORE | -24.667400 | - |
| DOCK_SCORE | -22.763900 | - |
| DOCK_SCORE | -19.663500 | - |
| DOCK_SCORE | -28.859800 | - |
| DOCK_SCORE | -22.080800 | - |
| DOCK_SCORE | -22.733600 | - |
| DOCK_SCORE | -25.285000 | - |
| DOCK_SCORE | -26.185300 | - |
| DOCK_SCORE | -22.535900 | - |
| DOCK_SCORE | -24.841200 | - |
| DOCK_SCORE | -28.054200 | - |
| DOCK_SCORE | -20.144400 | - |
| DOCK_SCORE | -24.095500 | - |
| DOCK_SCORE | -21.438400 | - |
| DOCK_SCORE | -21.324200 | - |
| DOCK_SCORE_INTER | -26.306600 | - |
| DOCK_SCORE_INTER | -26.292600 | - |
| DOCK_SCORE_INTER | -29.141200 | - |
| DOCK_SCORE_INTER | -26.549200 | - |
| DOCK_SCORE_INTER | -25.146700 | - |
| DOCK_SCORE_INTER | -30.683500 | - |
| DOCK_SCORE_INTER | -27.095200 | - |
| DOCK_SCORE_INTER | -28.168500 | - |
| DOCK_SCORE_INTER | -29.435200 | - |
| DOCK_SCORE_INTER | -29.466800 | - |
| DOCK_SCORE_INTER | -27.342800 | - |
| DOCK_SCORE_INTER | -27.824200 | - |
| DOCK_SCORE_INTER | -31.258800 | - |
| DOCK_SCORE_INTER | -23.786500 | - |
| DOCK_SCORE_INTER | -25.708400 | - |
| DOCK_SCORE_INTER | -23.981800 | - |
| DOCK_SCORE_INTER | -22.695700 | - |
| DOCK_SCORE_INTER_KCAL | -6.283226 | - |
| DOCK_SCORE_INTER_KCAL | -6.279882 | - |
| DOCK_SCORE_INTER_KCAL | -6.960259 | - |
| DOCK_SCORE_INTER_KCAL | -6.341170 | - |
| DOCK_SCORE_INTER_KCAL | -6.006189 | - |
| DOCK_SCORE_INTER_KCAL | -7.328631 | - |
| DOCK_SCORE_INTER_KCAL | -6.471580 | - |
| DOCK_SCORE_INTER_KCAL | -6.727934 | - |
| DOCK_SCORE_INTER_KCAL | -7.030480 | - |
| DOCK_SCORE_INTER_KCAL | -7.038027 | - |
| DOCK_SCORE_INTER_KCAL | -6.530718 | - |
| DOCK_SCORE_INTER_KCAL | -6.645699 | - |
| DOCK_SCORE_INTER_KCAL | -7.466039 | - |
| DOCK_SCORE_INTER_KCAL | -5.681310 | - |
| DOCK_SCORE_INTER_KCAL | -6.140349 | - |
| DOCK_SCORE_INTER_KCAL | -5.727957 | - |
| DOCK_SCORE_INTER_KCAL | -5.420777 | - |
| DOCK_SCORE_INTER_NORM | -0.848599 | - |
| DOCK_SCORE_INTER_NORM | -0.848148 | - |
| DOCK_SCORE_INTER_NORM | -0.940039 | - |
| DOCK_SCORE_INTER_NORM | -0.856427 | - |
| DOCK_SCORE_INTER_NORM | -0.811185 | - |
| DOCK_SCORE_INTER_NORM | -0.989791 | - |
| DOCK_SCORE_INTER_NORM | -0.874039 | - |
| DOCK_SCORE_INTER_NORM | -0.908661 | - |
| DOCK_SCORE_INTER_NORM | -0.949521 | - |
| DOCK_SCORE_INTER_NORM | -0.950541 | - |
| DOCK_SCORE_INTER_NORM | -0.882026 | - |
| DOCK_SCORE_INTER_NORM | -0.897555 | - |
| DOCK_SCORE_INTER_NORM | -1.008350 | - |
| DOCK_SCORE_INTER_NORM | -0.767307 | - |
| DOCK_SCORE_INTER_NORM | -0.829303 | - |
| DOCK_SCORE_INTER_NORM | -0.773608 | - |
| DOCK_SCORE_INTER_NORM | -0.732121 | - |
| DOCK_SCORE_INTRA | 3.588560 | - |
| DOCK_SCORE_INTRA | 5.852620 | - |
| DOCK_SCORE_INTRA | 4.473850 | - |
| DOCK_SCORE_INTRA | 3.785320 | - |
| DOCK_SCORE_INTRA | 5.483210 | - |
| DOCK_SCORE_INTRA | 1.823710 | - |
| DOCK_SCORE_INTRA | 5.014370 | - |
| DOCK_SCORE_INTRA | 5.434870 | - |
| DOCK_SCORE_INTRA | 4.150190 | - |
| DOCK_SCORE_INTRA | 3.281500 | - |
| DOCK_SCORE_INTRA | 4.806870 | - |
| DOCK_SCORE_INTRA | 2.983040 | - |
| DOCK_SCORE_INTRA | 3.204570 | - |
| DOCK_SCORE_INTRA | 3.642140 | - |
| DOCK_SCORE_INTRA | 1.602710 | - |
| DOCK_SCORE_INTRA | 2.522430 | - |
| DOCK_SCORE_INTRA | 1.371560 | - |
| DOCK_SCORE_INTRA_KCAL | 0.857113 | - |
| DOCK_SCORE_INTRA_KCAL | 1.397875 | - |
| DOCK_SCORE_INTRA_KCAL | 1.068561 | - |
| DOCK_SCORE_INTRA_KCAL | 0.904109 | - |
| DOCK_SCORE_INTRA_KCAL | 1.309643 | - |
| DOCK_SCORE_INTRA_KCAL | 0.435586 | - |
| DOCK_SCORE_INTRA_KCAL | 1.197662 | - |
| DOCK_SCORE_INTRA_KCAL | 1.298097 | - |
| DOCK_SCORE_INTRA_KCAL | 0.991256 | - |
| DOCK_SCORE_INTRA_KCAL | 0.783773 | - |
| DOCK_SCORE_INTRA_KCAL | 1.148102 | - |
| DOCK_SCORE_INTRA_KCAL | 0.712487 | - |
| DOCK_SCORE_INTRA_KCAL | 0.765399 | - |
| DOCK_SCORE_INTRA_KCAL | 0.869911 | - |
| DOCK_SCORE_INTRA_KCAL | 0.382801 | - |
| DOCK_SCORE_INTRA_KCAL | 0.602472 | - |
| DOCK_SCORE_INTRA_KCAL | 0.327592 | - |
| DOCK_SCORE_INTRA_NORM | 0.115760 | - |
| DOCK_SCORE_INTRA_NORM | 0.188794 | - |
| DOCK_SCORE_INTRA_NORM | 0.144318 | - |
| DOCK_SCORE_INTRA_NORM | 0.122107 | - |
| DOCK_SCORE_INTRA_NORM | 0.176878 | - |
| DOCK_SCORE_INTRA_NORM | 0.058829 | - |
| DOCK_SCORE_INTRA_NORM | 0.161754 | - |
| DOCK_SCORE_INTRA_NORM | 0.175318 | - |
| DOCK_SCORE_INTRA_NORM | 0.133877 | - |
| DOCK_SCORE_INTRA_NORM | 0.105855 | - |
| DOCK_SCORE_INTRA_NORM | 0.155060 | - |
| DOCK_SCORE_INTRA_NORM | 0.096227 | - |
| DOCK_SCORE_INTRA_NORM | 0.103373 | - |
| DOCK_SCORE_INTRA_NORM | 0.117488 | - |
| DOCK_SCORE_INTRA_NORM | 0.051700 | - |
| DOCK_SCORE_INTRA_NORM | 0.081369 | - |
| DOCK_SCORE_INTRA_NORM | 0.044244 | - |
| DOCK_SCORE_KCAL | -5.426103 | - |
| DOCK_SCORE_KCAL | -4.882012 | - |
| DOCK_SCORE_KCAL | -5.891710 | - |
| DOCK_SCORE_KCAL | -5.437066 | - |
| DOCK_SCORE_KCAL | -4.696548 | - |
| DOCK_SCORE_KCAL | -6.893048 | - |
| DOCK_SCORE_KCAL | -5.273911 | - |
| DOCK_SCORE_KCAL | -5.429829 | - |
| DOCK_SCORE_KCAL | -6.039221 | - |
| DOCK_SCORE_KCAL | -6.254254 | - |
| DOCK_SCORE_KCAL | -5.382610 | - |
| DOCK_SCORE_KCAL | -5.933221 | - |
| DOCK_SCORE_KCAL | -6.700633 | - |
| DOCK_SCORE_KCAL | -4.811409 | - |
| DOCK_SCORE_KCAL | -5.755114 | - |
| DOCK_SCORE_KCAL | -5.120476 | - |
| DOCK_SCORE_KCAL | -5.093200 | - |
| DOCK_SCORE_NORM | -0.732839 | - |
| DOCK_SCORE_NORM | -0.659353 | - |
| DOCK_SCORE_NORM | -0.795721 | - |
| DOCK_SCORE_NORM | -0.734320 | - |
| DOCK_SCORE_NORM | -0.634307 | - |
| DOCK_SCORE_NORM | -0.930961 | - |
| DOCK_SCORE_NORM | -0.712285 | - |
| DOCK_SCORE_NORM | -0.733343 | - |
| DOCK_SCORE_NORM | -0.815644 | - |
| DOCK_SCORE_NORM | -0.844686 | - |
| DOCK_SCORE_NORM | -0.726965 | - |
| DOCK_SCORE_NORM | -0.801328 | - |
| DOCK_SCORE_NORM | -0.904974 | - |
| DOCK_SCORE_NORM | -0.649818 | - |
| DOCK_SCORE_NORM | -0.777273 | - |
| DOCK_SCORE_NORM | -0.691560 | - |
| DOCK_SCORE_NORM | -0.687877 | - |
| 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 | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.010219 | - |
| DOCK_SCORE_RESTR | 0.021049 | - |
| 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 | 0.000000 | - |
| 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 | 0.000330 | - |
| DOCK_SCORE_RESTR_NORM | 0.000679 | - |
| 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_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_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 | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T02_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T04_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T05_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 | T10_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T10_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T12_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T13_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T15_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T16_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T16_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T17_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_FORMULA | C20H19N3O6S2 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBA | 9.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HBD | 0.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 31.000000 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_LOGP | 2.778500 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_MW | 461.521000 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | KB_Leish_4 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | KB_Leish_4 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | KB_Leish_4 | - |
| DOCK_SOURCE_NAME | KB_chagas_7 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | KB_Leish_4 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | KB_Leish_4 | - |
| DOCK_SOURCE_NAME | KB_chagas_7 | - |
| DOCK_SOURCE_NAME | Z19456272 | - |
| DOCK_SOURCE_NAME | KB_chagas_7 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_RINGS | 5.000000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_SOURCE_TPSA | 103.990000 | - |
| DOCK_STRAIN_DELTA | 17.585045 | - |
| DOCK_STRAIN_DELTA | 19.457398 | - |
| DOCK_STRAIN_DELTA | 23.523217 | - |
| DOCK_STRAIN_DELTA | 19.529760 | - |
| DOCK_STRAIN_DELTA | 18.876043 | - |
| DOCK_STRAIN_DELTA | 16.504623 | - |
| DOCK_STRAIN_DELTA | 21.095421 | - |
| DOCK_STRAIN_DELTA | 20.859082 | - |
| DOCK_STRAIN_DELTA | 21.419029 | - |
| DOCK_STRAIN_DELTA | 23.656346 | - |
| DOCK_STRAIN_DELTA | 20.153664 | - |
| DOCK_STRAIN_DELTA | 27.438732 | - |
| DOCK_STRAIN_DELTA | 17.945852 | - |
| DOCK_STRAIN_DELTA | 23.777499 | - |
| DOCK_STRAIN_DELTA | 23.552651 | - |
| DOCK_STRAIN_DELTA | 23.068122 | - |
| DOCK_STRAIN_DELTA | 21.852522 | - |
| 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_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T02 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T04 | - |
| DOCK_TARGET | T05 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T13 | - |
| DOCK_TARGET | T15 | - |
| DOCK_TARGET | T16 | - |
| DOCK_TARGET | T16 | - |
| DOCK_TARGET | T17 | - |
| EXACT_MASS | 461.07152732799995 | Da |
| FORMULA | C20H19N3O6S2 | - |
| HBA | 9 | - |
| HBD | 0 | - |
| LOGP | 2.778500000000001 | - |
| MOL_WEIGHT | 461.52100000000036 | g/mol |
| QED_SCORE | 0.5125594879910277 | - |
| ROTATABLE_BONDS | 6 | - |
| TPSA | 103.99000000000001 | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| T04 | T04 | selection_import_t04 | 1 native pose available |
0.27097943228209714 | -19.6635 | 13 | 0.68 | - | Best pose |
| T01 | T01 | selection_import_t01 | 1 native pose available |
0.9544730494110983 | -22.718 | 13 | 0.62 | - | Best pose |
| T17 | T17 | selection_import_t17 | 1 native pose available |
1.2196504051403532 | -21.3242 | 7 | 0.58 | - | Best pose |
| T02 | T02 | selection_import_t02 | 1 native pose available |
1.3741049807450607 | -20.44 | 14 | 0.67 | - | Best pose |
| T15 | T15 | selection_import_t15 | 1 native pose available |
1.8007768117229013 | -20.1444 | 11 | 0.85 | - | Best pose |
| T03 | T03 | selection_import_t03 | 2 native pose available |
1.8058017168282356 | -24.6674 | 13 | 0.65 | - | Best pose |
| T16 | T16 | selection_import_t16 | 2 native pose available |
2.0182178879377184 | -24.0955 | 5 | 0.42 | - | Best pose |
| T09 | T09 | selection_import_t09 | 1 native pose available |
2.2832214801183897 | -22.0808 | 13 | 0.62 | - | Best pose |
| T10 | T10 | selection_import_t10 | 3 native pose available |
2.83121549954444 | -22.7336 | 13 | 0.76 | - | Best pose |
| T12 | T12 | selection_import_t12 | 2 native pose available |
2.8591163001678837 | -22.5359 | 15 | 0.94 | - | Best pose |
| T13 | T13 | selection_import_t13 | 1 native pose available |
3.435617077931159 | -28.0542 | 14 | 0.74 | - | Best pose |
| T05 | T05 | selection_import_t05 | 1 native pose available |
4.484716716621432 | -28.8598 | 11 | 0.65 | - | Best pose |
T04 — T04 1 poses · report selection_import_t04
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 458 | 0.27097943228209714 | -0.811185 | -19.6635 | 2 | 14 | 13 | 0.68 | 0.17 | 0.20 | 0.40 | - | no | geometry warning; 8 clashes; 1 protein contact clash; 2 severe cofactor-context clashes | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 513 | 0.9544730494110983 | -0.848599 | -22.718 | 5 | 16 | 13 | 0.62 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 9 clashes; 4 protein contact clashes; 1 cofactor-context clash | Open pose |
T17 — T17 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 139 | 1.2196504051403532 | -0.732121 | -21.3242 | 5 | 16 | 7 | 0.58 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 21.9 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 506 | 1.3741049807450607 | -0.848148 | -20.44 | 3 | 19 | 14 | 0.67 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 9 clashes; 7 protein contact clashes; 1 cofactor-context clash | Open pose |
T15 — T15 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 114 | 1.8007768117229013 | -0.767307 | -20.1444 | 8 | 15 | 11 | 0.85 | - | - | - | - | no | geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 23.8 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 131 | 1.8058017168282356 | -0.940039 | -24.6674 | 6 | 14 | 13 | 0.65 | 0.29 | 0.20 | 0.20 | - | no | geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 23.5 | Open pose |
| 485 | 2.0994881049338083 | -0.856427 | -22.7639 | 4 | 13 | 9 | 0.45 | 0.29 | 0.20 | 0.20 | - | no | geometry warning; 10 clashes; 1 protein clash | Open pose |
T16 — T16 2 poses · report selection_import_t16
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 117 | 2.0182178879377184 | -0.829303 | -24.0955 | 5 | 14 | 5 | 0.42 | - | - | - | - | no | geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 23.6 | Open pose |
| 525 | 2.939096492500812 | -0.773608 | -21.4384 | 5 | 12 | 5 | 0.42 | - | - | - | - | no | geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 23.1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 105 | 2.2832214801183897 | -0.874039 | -22.0808 | 4 | 17 | 13 | 0.62 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 453 | 2.83121549954444 | -0.908661 | -22.7336 | 12 | 15 | 13 | 0.76 | 0.62 | 0.55 | 0.64 | - | no | geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 20.9 | Open pose |
| 64 | 2.9866007130431282 | -0.949521 | -25.285 | 13 | 16 | 14 | 0.82 | 0.62 | 0.55 | 0.64 | - | no | geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.4 | Open pose |
| 91 | 3.5725886357035477 | -0.950541 | -26.1853 | 11 | 15 | 14 | 0.82 | 0.62 | 0.55 | 0.55 | - | no | geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 23.7 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 447 | 2.8591163001678837 | -0.882026 | -22.5359 | 9 | 16 | 15 | 0.94 | 0.50 | 0.50 | 0.60 | - | no | geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 20.2 | Open pose |
| 89 | 3.588860201862459 | -0.897555 | -24.8412 | 10 | 10 | 8 | 0.50 | 0.42 | 0.30 | 0.30 | - | no | geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 27.4 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 450 | 3.435617077931159 | -1.00835 | -28.0542 | 9 | 19 | 14 | 0.74 | 0.44 | 0.43 | 0.43 | - | no | geometry warning; 9 clashes; 2 protein clashes | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 425 | 4.484716716621432 | -0.989791 | -28.8598 | 6 | 13 | 11 | 0.65 | 0.14 | 0.17 | 0.40 | - | no | geometry warning; 10 clashes; 3 protein clashes; 3 cofactor-context 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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