SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C[NH+]3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1
Formula: C26H27N4O3S+ | MW: 475.5940000000002
LogP: 2.2083999999999993 | TPSA: 94.71000000000001
HBA/HBD: 4/2 | RotB: 6
InChIKey: KNVRSNGORYIZSS-UHFFFAOYSA-O
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 | -0.835107 | - |
| DOCK_BASE_INTER_RANK | -0.855269 | - |
| DOCK_BASE_INTER_RANK | -0.810090 | - |
| DOCK_BASE_INTER_RANK | -0.757482 | - |
| DOCK_BASE_INTER_RANK | -0.712441 | - |
| DOCK_BASE_INTER_RANK | -0.884150 | - |
| DOCK_BASE_INTER_RANK | -0.925503 | - |
| DOCK_BASE_INTER_RANK | -0.795677 | - |
| DOCK_BASE_INTER_RANK | -0.805310 | - |
| DOCK_BASE_INTER_RANK | -0.740979 | - |
| DOCK_BASE_INTER_RANK | -0.893126 | - |
| DOCK_BASE_INTER_RANK | -1.009000 | - |
| DOCK_BASE_INTER_RANK | -0.645440 | - |
| DOCK_BASE_INTER_RANK | -0.768661 | - |
| DOCK_BASE_INTER_RANK | -0.761590 | - |
| DOCK_BASE_INTER_RANK | -0.751934 | - |
| DOCK_BASE_INTER_RANK | -0.734300 | - |
| DOCK_BASE_INTER_RANK | -0.731769 | - |
| 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 | 15.000000 | - |
| DOCK_CLASH_COUNT | 17.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 17.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 18.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 18.000000 | - |
| DOCK_CLASH_COUNT | 17.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 18.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 15.000000 | - |
| DOCK_CLASH_COUNT | 13.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 16.000000 | - |
| DOCK_CLASH_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 19.000000 | - |
| DOCK_CONTACT_COUNT | 22.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 22.000000 | - |
| DOCK_CONTACT_COUNT | 21.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_CONTACT_COUNT | 16.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 21.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 20.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 18.000000 | - |
| DOCK_CONTACT_COUNT | 14.000000 | - |
| DOCK_CONTACT_COUNT | 15.000000 | - |
| DOCK_CONTACT_COUNT | 17.000000 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T01 | - |
| DOCK_EXPERIMENT | T03 | - |
| DOCK_EXPERIMENT | T06 | - |
| DOCK_EXPERIMENT | T06 | - |
| DOCK_EXPERIMENT | T07 | - |
| DOCK_EXPERIMENT | T09 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T10 | - |
| DOCK_EXPERIMENT | T11 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T12 | - |
| DOCK_EXPERIMENT | T14 | - |
| DOCK_EXPERIMENT | T17 | - |
| DOCK_EXPERIMENT | T17 | - |
| DOCK_EXPERIMENT | T18 | - |
| DOCK_EXPERIMENT | T18 | - |
| DOCK_EXPERIMENT | T21 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 1 | - |
| DOCK_EXPERIMENT_ID | 3 | - |
| DOCK_EXPERIMENT_ID | 6 | - |
| DOCK_EXPERIMENT_ID | 6 | - |
| DOCK_EXPERIMENT_ID | 7 | - |
| DOCK_EXPERIMENT_ID | 9 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 10 | - |
| DOCK_EXPERIMENT_ID | 11 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 12 | - |
| DOCK_EXPERIMENT_ID | 14 | - |
| DOCK_EXPERIMENT_ID | 17 | - |
| DOCK_EXPERIMENT_ID | 17 | - |
| DOCK_EXPERIMENT_ID | 18 | - |
| DOCK_EXPERIMENT_ID | 18 | - |
| DOCK_EXPERIMENT_ID | 21 | - |
| DOCK_FINAL_RANK | 0.996712 | - |
| DOCK_FINAL_RANK | 1.486113 | - |
| DOCK_FINAL_RANK | 3.266243 | - |
| DOCK_FINAL_RANK | 3.009296 | - |
| DOCK_FINAL_RANK | 5.059891 | - |
| DOCK_FINAL_RANK | 1.399575 | - |
| DOCK_FINAL_RANK | 1.615021 | - |
| DOCK_FINAL_RANK | 3.609893 | - |
| DOCK_FINAL_RANK | 5.044122 | - |
| DOCK_FINAL_RANK | 3.808626 | - |
| DOCK_FINAL_RANK | 3.133914 | - |
| DOCK_FINAL_RANK | 4.796288 | - |
| DOCK_FINAL_RANK | 4.692634 | - |
| DOCK_FINAL_RANK | 3.669079 | - |
| DOCK_FINAL_RANK | 4.725842 | - |
| DOCK_FINAL_RANK | 2.662027 | - |
| DOCK_FINAL_RANK | 3.189715 | - |
| DOCK_FINAL_RANK | 4.790785 | - |
| 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:ALA16 | 1 | - |
| DOCK_IFP::A:ALA16 | 1 | - |
| DOCK_IFP::A:ALA18 | 1 | - |
| DOCK_IFP::A:ALA18 | 1 | - |
| DOCK_IFP::A:ALA212 | 1 | - |
| DOCK_IFP::A:ALA34 | 1 | - |
| DOCK_IFP::A:ALA34 | 1 | - |
| DOCK_IFP::A:ALA363 | 1 | - |
| DOCK_IFP::A:ALA40 | 1 | - |
| DOCK_IFP::A:ARG100 | 1 | - |
| DOCK_IFP::A:ARG100 | 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:ARG183 | 1 | - |
| DOCK_IFP::A:ARG183 | 1 | - |
| DOCK_IFP::A:ARG22 | 1 | - |
| DOCK_IFP::A:ARG228 | 1 | - |
| DOCK_IFP::A:ARG228 | 1 | - |
| DOCK_IFP::A:ARG242 | 1 | - |
| DOCK_IFP::A:ARG29 | 1 | - |
| DOCK_IFP::A:ARG337 | 1 | - |
| DOCK_IFP::A:ARG361 | 1 | - |
| DOCK_IFP::A:ARG361 | 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:ASN125 | 1 | - |
| DOCK_IFP::A:ASN20 | 1 | - |
| DOCK_IFP::A:ASP116 | 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:ASP54 | 1 | - |
| DOCK_IFP::A:ASP54 | 1 | - |
| DOCK_IFP::A:CYS168 | 1 | - |
| DOCK_IFP::A:CYS26 | 1 | - |
| DOCK_IFP::A:CYS375 | 1 | - |
| DOCK_IFP::A:CYS375 | 1 | - |
| DOCK_IFP::A:CYS52 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:CYS72 | 1 | - |
| DOCK_IFP::A:GLN124 | 1 | - |
| DOCK_IFP::A:GLN341 | 1 | - |
| DOCK_IFP::A:GLN56 | 1 | - |
| DOCK_IFP::A:GLN56 | 1 | - |
| DOCK_IFP::A:GLU18 | 1 | - |
| DOCK_IFP::A:GLU18 | 1 | - |
| DOCK_IFP::A:GLU192 | 1 | - |
| DOCK_IFP::A:GLU217 | 1 | - |
| DOCK_IFP::A:GLU31 | 1 | - |
| DOCK_IFP::A:GLU384 | 1 | - |
| DOCK_IFP::A:GLY112 | 1 | - |
| DOCK_IFP::A:GLY13 | 1 | - |
| DOCK_IFP::A:GLY13 | 1 | - |
| DOCK_IFP::A:GLY191 | 1 | - |
| DOCK_IFP::A:GLY196 | 1 | - |
| DOCK_IFP::A:GLY196 | 1 | - |
| DOCK_IFP::A:GLY197 | 1 | - |
| DOCK_IFP::A:GLY197 | 1 | - |
| DOCK_IFP::A:GLY21 | 1 | - |
| DOCK_IFP::A:GLY21 | 1 | - |
| DOCK_IFP::A:GLY214 | 1 | - |
| DOCK_IFP::A:GLY216 | 1 | - |
| DOCK_IFP::A:GLY229 | 1 | - |
| DOCK_IFP::A:GLY229 | 1 | - |
| DOCK_IFP::A:GLY376 | 1 | - |
| DOCK_IFP::A:GLY376 | 1 | - |
| DOCK_IFP::A:GLY39 | 1 | - |
| DOCK_IFP::A:GLY49 | 1 | - |
| DOCK_IFP::A:GLY49 | 1 | - |
| DOCK_IFP::A:GLY73 | 1 | - |
| DOCK_IFP::A:GLY73 | 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: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:HIS182 | 1 | - |
| DOCK_IFP::A:HIS182 | 1 | - |
| DOCK_IFP::A:HIS222 | 1 | - |
| DOCK_IFP::A:HIS359 | 1 | - |
| DOCK_IFP::A:HIS359 | 1 | - |
| DOCK_IFP::A:ILE106 | 1 | - |
| DOCK_IFP::A:ILE126 | 1 | - |
| DOCK_IFP::A:ILE160 | 1 | - |
| DOCK_IFP::A:ILE160 | 1 | - |
| DOCK_IFP::A:ILE339 | 1 | - |
| DOCK_IFP::A:ILE339 | 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:ILE8 | 1 | - |
| DOCK_IFP::A:ILE8 | 1 | - |
| DOCK_IFP::A:LEU17 | 1 | - |
| DOCK_IFP::A:LEU17 | 1 | - |
| DOCK_IFP::A:LEU194 | 1 | - |
| DOCK_IFP::A:LEU208 | 1 | - |
| DOCK_IFP::A:LEU209 | 1 | - |
| DOCK_IFP::A:LEU227 | 1 | - |
| DOCK_IFP::A:LEU227 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU23 | 1 | - |
| DOCK_IFP::A:LEU25 | 1 | - |
| DOCK_IFP::A:LEU28 | 1 | - |
| DOCK_IFP::A:LEU332 | 1 | - |
| DOCK_IFP::A:LEU332 | 1 | - |
| DOCK_IFP::A:LEU339 | 1 | - |
| DOCK_IFP::A:LEU377 | 1 | - |
| DOCK_IFP::A:LEU377 | 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:LYS57 | 1 | - |
| DOCK_IFP::A:LYS95 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET101 | 1 | - |
| DOCK_IFP::A:MET113 | 1 | - |
| DOCK_IFP::A:MET113 | 1 | - |
| DOCK_IFP::A:MET213 | 1 | - |
| DOCK_IFP::A:MET53 | 1 | - |
| DOCK_IFP::A:MET55 | 1 | - |
| DOCK_IFP::A:MET55 | 1 | - |
| DOCK_IFP::A:MET98 | 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:PHE135 | 1 | - |
| DOCK_IFP::A:PHE171 | 1 | - |
| DOCK_IFP::A:PHE189 | 1 | - |
| DOCK_IFP::A:PHE190 | 1 | - |
| DOCK_IFP::A:PHE198 | 1 | - |
| DOCK_IFP::A:PHE198 | 1 | - |
| DOCK_IFP::A:PHE230 | 1 | - |
| DOCK_IFP::A:PHE230 | 1 | - |
| DOCK_IFP::A:PHE32 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE35 | 1 | - |
| DOCK_IFP::A:PHE51 | 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:PRO223 | 1 | - |
| DOCK_IFP::A:PRO26 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO27 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO62 | 1 | - |
| DOCK_IFP::A:PRO88 | 1 | - |
| DOCK_IFP::A:PRO91 | 1 | - |
| DOCK_IFP::A:PRO91 | 1 | - |
| DOCK_IFP::A:PRO99 | 1 | - |
| DOCK_IFP::A:SER109 | 1 | - |
| DOCK_IFP::A:SER109 | 1 | - |
| DOCK_IFP::A:SER14 | 1 | - |
| DOCK_IFP::A:SER14 | 1 | - |
| DOCK_IFP::A:SER207 | 1 | - |
| DOCK_IFP::A:SER218 | 1 | - |
| DOCK_IFP::A:SER364 | 1 | - |
| DOCK_IFP::A:SER364 | 1 | - |
| DOCK_IFP::A:SER44 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER60 | 1 | - |
| DOCK_IFP::A:SER86 | 1 | - |
| DOCK_IFP::A:THR137 | 1 | - |
| DOCK_IFP::A:THR184 | 1 | - |
| DOCK_IFP::A:THR184 | 1 | - |
| DOCK_IFP::A:THR21 | 1 | - |
| DOCK_IFP::A:THR217 | 1 | - |
| DOCK_IFP::A:THR241 | 1 | - |
| DOCK_IFP::A:THR285 | 1 | - |
| DOCK_IFP::A:THR335 | 1 | - |
| DOCK_IFP::A:THR335 | 1 | - |
| DOCK_IFP::A:THR360 | 1 | - |
| DOCK_IFP::A:THR360 | 1 | - |
| DOCK_IFP::A:THR374 | 1 | - |
| DOCK_IFP::A:THR374 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR57 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:THR74 | 1 | - |
| DOCK_IFP::A:THR86 | 1 | - |
| DOCK_IFP::A:TRP21 | 1 | - |
| DOCK_IFP::A:TRP21 | 1 | - |
| DOCK_IFP::A:TRP221 | 1 | - |
| DOCK_IFP::A:TRP25 | 1 | - |
| DOCK_IFP::A:TRP47 | 1 | - |
| DOCK_IFP::A:TYR110 | 1 | - |
| DOCK_IFP::A:TYR110 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR122 | 1 | - |
| DOCK_IFP::A:TYR166 | 1 | - |
| DOCK_IFP::A:TYR166 | 1 | - |
| DOCK_IFP::A:TYR17 | 1 | - |
| DOCK_IFP::A:TYR17 | 1 | - |
| DOCK_IFP::A:TYR221 | 1 | - |
| DOCK_IFP::A:TYR34 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR49 | 1 | - |
| DOCK_IFP::A:TYR57 | 1 | - |
| DOCK_IFP::A:TYR57 | 1 | - |
| DOCK_IFP::A:TYR94 | 1 | - |
| DOCK_IFP::A:TYR97 | 1 | - |
| DOCK_IFP::A:TYR97 | 1 | - |
| DOCK_IFP::A:VAL115 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL116 | 1 | - |
| DOCK_IFP::A:VAL136 | 1 | - |
| DOCK_IFP::A:VAL187 | 1 | - |
| DOCK_IFP::A:VAL188 | 1 | - |
| DOCK_IFP::A:VAL206 | 1 | - |
| DOCK_IFP::A:VAL221 | 1 | - |
| DOCK_IFP::A:VAL32 | 1 | - |
| DOCK_IFP::A:VAL32 | 1 | - |
| DOCK_IFP::A:VAL33 | 1 | - |
| DOCK_IFP::A:VAL33 | 1 | - |
| DOCK_IFP::A:VAL362 | 1 | - |
| DOCK_IFP::A:VAL362 | 1 | - |
| DOCK_IFP::A:VAL49 | 1 | - |
| DOCK_IFP::A:VAL53 | 1 | - |
| DOCK_IFP::A:VAL53 | 1 | - |
| DOCK_IFP::A:VAL58 | 1 | - |
| DOCK_IFP::A:VAL87 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::A:VAL9 | 1 | - |
| DOCK_IFP::B:ALA32 | 1 | - |
| DOCK_IFP::B:ARG113 | 1 | - |
| DOCK_IFP::B:ARG116 | 1 | - |
| DOCK_IFP::B:ARG116 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG46 | 1 | - |
| DOCK_IFP::B:ARG48 | 1 | - |
| DOCK_IFP::B:ASP10 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP13 | 1 | - |
| DOCK_IFP::B:ASP52 | 1 | - |
| DOCK_IFP::B:CYS69 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:CYS72 | 1 | - |
| DOCK_IFP::B:GLY70 | 1 | - |
| DOCK_IFP::B:GLY72 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY73 | 1 | - |
| DOCK_IFP::B:GLY74 | 1 | - |
| DOCK_IFP::B:GLY75 | 1 | - |
| DOCK_IFP::B:GLY75 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:GLY77 | 1 | - |
| DOCK_IFP::B:HIS11 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:HIS14 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:ILE15 | 1 | - |
| DOCK_IFP::B:ILE182 | 1 | - |
| DOCK_IFP::B:ILE45 | 1 | - |
| DOCK_IFP::B:ILE73 | 1 | - |
| DOCK_IFP::B:ILE76 | 1 | - |
| DOCK_IFP::B:ILE76 | 1 | - |
| DOCK_IFP::B:LEU94 | 1 | - |
| DOCK_IFP::B:MET53 | 1 | - |
| DOCK_IFP::B:MET78 | 1 | - |
| DOCK_IFP::B:MET78 | 1 | - |
| DOCK_IFP::B:PHE56 | 1 | - |
| DOCK_IFP::B:PHE91 | 1 | - |
| DOCK_IFP::B:PRO12 | 1 | - |
| DOCK_IFP::B:PRO88 | 1 | - |
| DOCK_IFP::B:SER71 | 1 | - |
| DOCK_IFP::B:SER74 | 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: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 | 0.617001 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.720938 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.620368 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.620364 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.620288 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617083 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.620311 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.725770 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.682642 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.620327 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.620363 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.740511 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.616997 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617088 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.617039 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.678745 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.616985 | - |
| DOCK_MAX_CLASH_OVERLAP | 0.620417 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 2 | - |
| DOCK_POSE_COUNT | 1 | - |
| DOCK_PRE_RANK | 0.973433 | - |
| DOCK_PRE_RANK | 1.466294 | - |
| DOCK_PRE_RANK | 3.231679 | - |
| DOCK_PRE_RANK | 2.978482 | - |
| DOCK_PRE_RANK | 5.033546 | - |
| DOCK_PRE_RANK | 1.371546 | - |
| DOCK_PRE_RANK | 1.573367 | - |
| DOCK_PRE_RANK | 3.580027 | - |
| DOCK_PRE_RANK | 5.007851 | - |
| DOCK_PRE_RANK | 3.762374 | - |
| DOCK_PRE_RANK | 3.099328 | - |
| DOCK_PRE_RANK | 4.758066 | - |
| DOCK_PRE_RANK | 4.671536 | - |
| DOCK_PRE_RANK | 3.632138 | - |
| DOCK_PRE_RANK | 4.694451 | - |
| DOCK_PRE_RANK | 2.631637 | - |
| DOCK_PRE_RANK | 3.167187 | - |
| DOCK_PRE_RANK | 4.757602 | - |
| DOCK_PRIMARY_POSE_ID | 182 | - |
| DOCK_PRIMARY_POSE_ID | 1464 | - |
| DOCK_PRIMARY_POSE_ID | 3473 | - |
| DOCK_PRIMARY_POSE_ID | 4208 | - |
| DOCK_PRIMARY_POSE_ID | 5558 | - |
| DOCK_PRIMARY_POSE_ID | 6142 | - |
| DOCK_PRIMARY_POSE_ID | 6865 | - |
| DOCK_PRIMARY_POSE_ID | 7525 | - |
| DOCK_PRIMARY_POSE_ID | 8932 | - |
| DOCK_PRIMARY_POSE_ID | 10946 | - |
| DOCK_PRIMARY_POSE_ID | 11613 | - |
| DOCK_PRIMARY_POSE_ID | 13676 | - |
| 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_t01 | - |
| DOCK_REPORT_ID | selection_import_t01 | - |
| DOCK_REPORT_ID | selection_import_t03 | - |
| DOCK_REPORT_ID | selection_import_t06 | - |
| DOCK_REPORT_ID | selection_import_t06 | - |
| DOCK_REPORT_ID | selection_import_t07 | - |
| DOCK_REPORT_ID | selection_import_t09 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t10 | - |
| DOCK_REPORT_ID | selection_import_t11 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t12 | - |
| DOCK_REPORT_ID | selection_import_t14 | - |
| DOCK_REPORT_ID | selection_import_t17 | - |
| DOCK_REPORT_ID | selection_import_t17 | - |
| DOCK_REPORT_ID | selection_import_t18 | - |
| DOCK_REPORT_ID | selection_import_t18 | - |
| DOCK_REPORT_ID | selection_import_t21 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ARG29;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE135;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9 | - |
| 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:SER44;A:SER86;A:TRP47;A:VAL49;A:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA34;A:ARG100;A:ARG183;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA34;A:ARG100;A:ARG183;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA212;A:ARG14;A:CYS168;A:GLU217;A:GLY214;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:VAL206 | - |
| DOCK_RESIDUE_CONTACTS | A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ALA16;A:ALA18;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR17;A:TYR49;A:VAL115 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA15;A:ALA16;A:ALA18;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR17;A:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY216;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR217;A:VAL187;A:VAL188;A:VAL221 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG22;A:ARG242;A:ARG337;A:ASN20;A:ASP243;A:ASP385;A:CYS26;A:GLN341;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:THR21;A:THR241;A:THR285 | - |
| DOCK_RESIDUE_CONTACTS | A:ALA363;A:ARG228;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:LEU227;A:LEU332;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362 | - |
| DOCK_RESIDUE_CONTACTS | A:ARG228;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:LEU227;A:LEU332;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362 | - |
| DOCK_RESIDUE_CONTACTS | A:ASP116;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53 | - |
| DOCK_RESIDUE_CONTACTS | A:CYS52;A:GLU18;A:GLY13;A:GLY49;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:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCAFFOLD | O=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | - |
| DOCK_SCORE | -24.942200 | - |
| DOCK_SCORE | -26.774500 | - |
| DOCK_SCORE | -22.615100 | - |
| DOCK_SCORE | -21.061800 | - |
| DOCK_SCORE | -22.313300 | - |
| DOCK_SCORE | -27.564200 | - |
| DOCK_SCORE | -28.315700 | - |
| DOCK_SCORE | -23.807800 | - |
| DOCK_SCORE | -23.397800 | - |
| DOCK_SCORE | -20.050300 | - |
| DOCK_SCORE | -27.638200 | - |
| DOCK_SCORE | -30.263600 | - |
| DOCK_SCORE | -22.949100 | - |
| DOCK_SCORE | -24.481700 | - |
| DOCK_SCORE | -22.482400 | - |
| DOCK_SCORE | -23.453500 | - |
| DOCK_SCORE | -24.061700 | - |
| DOCK_SCORE | -21.814200 | - |
| DOCK_SCORE_INTER | -28.393600 | - |
| DOCK_SCORE_INTER | -29.079100 | - |
| DOCK_SCORE_INTER | -27.543100 | - |
| DOCK_SCORE_INTER | -25.754400 | - |
| DOCK_SCORE_INTER | -24.223000 | - |
| DOCK_SCORE_INTER | -30.061100 | - |
| DOCK_SCORE_INTER | -31.467100 | - |
| DOCK_SCORE_INTER | -27.053000 | - |
| DOCK_SCORE_INTER | -27.380500 | - |
| DOCK_SCORE_INTER | -25.193300 | - |
| DOCK_SCORE_INTER | -30.366300 | - |
| DOCK_SCORE_INTER | -34.305900 | - |
| DOCK_SCORE_INTER | -21.945000 | - |
| DOCK_SCORE_INTER | -26.134500 | - |
| DOCK_SCORE_INTER | -25.894100 | - |
| DOCK_SCORE_INTER | -25.565800 | - |
| DOCK_SCORE_INTER | -24.966200 | - |
| DOCK_SCORE_INTER | -24.880100 | - |
| DOCK_SCORE_INTER_KCAL | -6.781698 | - |
| DOCK_SCORE_INTER_KCAL | -6.945427 | - |
| DOCK_SCORE_INTER_KCAL | -6.578559 | - |
| DOCK_SCORE_INTER_KCAL | -6.151335 | - |
| DOCK_SCORE_INTER_KCAL | -5.785567 | - |
| DOCK_SCORE_INTER_KCAL | -7.179973 | - |
| DOCK_SCORE_INTER_KCAL | -7.515791 | - |
| DOCK_SCORE_INTER_KCAL | -6.461501 | - |
| DOCK_SCORE_INTER_KCAL | -6.539723 | - |
| DOCK_SCORE_INTER_KCAL | -6.017319 | - |
| DOCK_SCORE_INTER_KCAL | -7.252869 | - |
| DOCK_SCORE_INTER_KCAL | -8.193827 | - |
| DOCK_SCORE_INTER_KCAL | -5.241475 | - |
| DOCK_SCORE_INTER_KCAL | -6.242121 | - |
| DOCK_SCORE_INTER_KCAL | -6.184702 | - |
| DOCK_SCORE_INTER_KCAL | -6.106289 | - |
| DOCK_SCORE_INTER_KCAL | -5.963077 | - |
| DOCK_SCORE_INTER_KCAL | -5.942512 | - |
| DOCK_SCORE_INTER_NORM | -0.835107 | - |
| DOCK_SCORE_INTER_NORM | -0.855269 | - |
| DOCK_SCORE_INTER_NORM | -0.810090 | - |
| DOCK_SCORE_INTER_NORM | -0.757482 | - |
| DOCK_SCORE_INTER_NORM | -0.712441 | - |
| DOCK_SCORE_INTER_NORM | -0.884150 | - |
| DOCK_SCORE_INTER_NORM | -0.925503 | - |
| DOCK_SCORE_INTER_NORM | -0.795677 | - |
| DOCK_SCORE_INTER_NORM | -0.805310 | - |
| DOCK_SCORE_INTER_NORM | -0.740979 | - |
| DOCK_SCORE_INTER_NORM | -0.893126 | - |
| DOCK_SCORE_INTER_NORM | -1.009000 | - |
| DOCK_SCORE_INTER_NORM | -0.645440 | - |
| DOCK_SCORE_INTER_NORM | -0.768661 | - |
| DOCK_SCORE_INTER_NORM | -0.761590 | - |
| DOCK_SCORE_INTER_NORM | -0.751934 | - |
| DOCK_SCORE_INTER_NORM | -0.734300 | - |
| DOCK_SCORE_INTER_NORM | -0.731769 | - |
| DOCK_SCORE_INTRA | 3.451470 | - |
| DOCK_SCORE_INTRA | 2.304650 | - |
| DOCK_SCORE_INTRA | 4.928000 | - |
| DOCK_SCORE_INTRA | 3.649150 | - |
| DOCK_SCORE_INTRA | 1.722840 | - |
| DOCK_SCORE_INTRA | 2.496930 | - |
| DOCK_SCORE_INTRA | 3.151420 | - |
| DOCK_SCORE_INTRA | 2.759210 | - |
| DOCK_SCORE_INTRA | 3.390850 | - |
| DOCK_SCORE_INTRA | 5.142990 | - |
| DOCK_SCORE_INTRA | 2.728110 | - |
| DOCK_SCORE_INTRA | 4.042310 | - |
| DOCK_SCORE_INTRA | -1.004140 | - |
| DOCK_SCORE_INTRA | 1.652790 | - |
| DOCK_SCORE_INTRA | 3.411660 | - |
| DOCK_SCORE_INTRA | 2.112250 | - |
| DOCK_SCORE_INTRA | 0.904527 | - |
| DOCK_SCORE_INTRA | 3.065940 | - |
| DOCK_SCORE_INTRA_KCAL | 0.824370 | - |
| DOCK_SCORE_INTRA_KCAL | 0.550456 | - |
| DOCK_SCORE_INTRA_KCAL | 1.177033 | - |
| DOCK_SCORE_INTRA_KCAL | 0.871585 | - |
| DOCK_SCORE_INTRA_KCAL | 0.411493 | - |
| DOCK_SCORE_INTRA_KCAL | 0.596382 | - |
| DOCK_SCORE_INTRA_KCAL | 0.752704 | - |
| DOCK_SCORE_INTRA_KCAL | 0.659026 | - |
| DOCK_SCORE_INTRA_KCAL | 0.809891 | - |
| DOCK_SCORE_INTRA_KCAL | 1.228383 | - |
| DOCK_SCORE_INTRA_KCAL | 0.651598 | - |
| DOCK_SCORE_INTRA_KCAL | 0.965490 | - |
| DOCK_SCORE_INTRA_KCAL | -0.239835 | - |
| DOCK_SCORE_INTRA_KCAL | 0.394762 | - |
| DOCK_SCORE_INTRA_KCAL | 0.814861 | - |
| DOCK_SCORE_INTRA_KCAL | 0.504502 | - |
| DOCK_SCORE_INTRA_KCAL | 0.216043 | - |
| DOCK_SCORE_INTRA_KCAL | 0.732288 | - |
| DOCK_SCORE_INTRA_NORM | 0.101514 | - |
| DOCK_SCORE_INTRA_NORM | 0.067784 | - |
| DOCK_SCORE_INTRA_NORM | 0.144941 | - |
| DOCK_SCORE_INTRA_NORM | 0.107328 | - |
| DOCK_SCORE_INTRA_NORM | 0.050672 | - |
| DOCK_SCORE_INTRA_NORM | 0.073439 | - |
| DOCK_SCORE_INTRA_NORM | 0.092689 | - |
| DOCK_SCORE_INTRA_NORM | 0.081153 | - |
| DOCK_SCORE_INTRA_NORM | 0.099731 | - |
| DOCK_SCORE_INTRA_NORM | 0.151265 | - |
| DOCK_SCORE_INTRA_NORM | 0.080239 | - |
| DOCK_SCORE_INTRA_NORM | 0.118892 | - |
| DOCK_SCORE_INTRA_NORM | -0.029533 | - |
| DOCK_SCORE_INTRA_NORM | 0.048612 | - |
| DOCK_SCORE_INTRA_NORM | 0.100343 | - |
| DOCK_SCORE_INTRA_NORM | 0.062125 | - |
| DOCK_SCORE_INTRA_NORM | 0.026604 | - |
| DOCK_SCORE_INTRA_NORM | 0.090175 | - |
| DOCK_SCORE_KCAL | -5.957345 | - |
| DOCK_SCORE_KCAL | -6.394982 | - |
| DOCK_SCORE_KCAL | -5.401526 | - |
| DOCK_SCORE_KCAL | -5.030527 | - |
| DOCK_SCORE_KCAL | -5.329442 | - |
| DOCK_SCORE_KCAL | -6.583599 | - |
| DOCK_SCORE_KCAL | -6.763092 | - |
| DOCK_SCORE_KCAL | -5.686398 | - |
| DOCK_SCORE_KCAL | -5.588471 | - |
| DOCK_SCORE_KCAL | -4.788934 | - |
| DOCK_SCORE_KCAL | -6.601274 | - |
| DOCK_SCORE_KCAL | -7.228340 | - |
| DOCK_SCORE_KCAL | -5.481301 | - |
| DOCK_SCORE_KCAL | -5.847356 | - |
| DOCK_SCORE_KCAL | -5.369831 | - |
| DOCK_SCORE_KCAL | -5.601775 | - |
| DOCK_SCORE_KCAL | -5.747041 | - |
| DOCK_SCORE_KCAL | -5.210234 | - |
| DOCK_SCORE_NORM | -0.733593 | - |
| DOCK_SCORE_NORM | -0.787485 | - |
| DOCK_SCORE_NORM | -0.665149 | - |
| DOCK_SCORE_NORM | -0.619465 | - |
| DOCK_SCORE_NORM | -0.656275 | - |
| DOCK_SCORE_NORM | -0.810711 | - |
| DOCK_SCORE_NORM | -0.832814 | - |
| DOCK_SCORE_NORM | -0.700230 | - |
| DOCK_SCORE_NORM | -0.688172 | - |
| DOCK_SCORE_NORM | -0.589714 | - |
| DOCK_SCORE_NORM | -0.812888 | - |
| DOCK_SCORE_NORM | -0.890105 | - |
| DOCK_SCORE_NORM | -0.674973 | - |
| DOCK_SCORE_NORM | -0.720050 | - |
| DOCK_SCORE_NORM | -0.661247 | - |
| DOCK_SCORE_NORM | -0.689809 | - |
| DOCK_SCORE_NORM | -0.707697 | - |
| DOCK_SCORE_NORM | -0.641594 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 1.043450 | - |
| DOCK_SCORE_RESTR | 0.186818 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.485974 | - |
| DOCK_SCORE_RESTR | 0.591842 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.030690 | - |
| DOCK_SCORE_RESTR_NORM | 0.005495 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.000000 | - |
| DOCK_SCORE_RESTR_NORM | 0.014293 | - |
| DOCK_SCORE_RESTR_NORM | 0.017407 | - |
| 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_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 | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T01_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T03_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T06_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T06_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T07_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 | T11_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 | T14_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T17_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T17_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T18_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T18_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FILE | T21_top5_kcal_zscore_compound_names.sdf | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_FORMULA | C26H27N4O3S+ | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBA | 4.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HBD | 2.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_HEAVY_ATOMS | 34.000000 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_LOGP | 2.208400 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_MW | 475.594000 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| DOCK_SOURCE_NAME | KB_HAT_25 | - |
| DOCK_SOURCE_NAME | KB_chagas_132 | - |
| 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 | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_SOURCE_TPSA | 94.710000 | - |
| DOCK_STRAIN_DELTA | 18.692901 | - |
| DOCK_STRAIN_DELTA | 15.780090 | - |
| DOCK_STRAIN_DELTA | 26.436382 | - |
| DOCK_STRAIN_DELTA | 24.084492 | - |
| DOCK_STRAIN_DELTA | 21.016513 | - |
| DOCK_STRAIN_DELTA | 22.211645 | - |
| DOCK_STRAIN_DELTA | 30.483484 | - |
| DOCK_STRAIN_DELTA | 23.459660 | - |
| DOCK_STRAIN_DELTA | 27.454314 | - |
| DOCK_STRAIN_DELTA | 32.898638 | - |
| DOCK_STRAIN_DELTA | 26.449882 | - |
| DOCK_STRAIN_DELTA | 28.580884 | - |
| DOCK_STRAIN_DELTA | 16.898346 | - |
| DOCK_STRAIN_DELTA | 27.844835 | - |
| DOCK_STRAIN_DELTA | 24.457830 | - |
| DOCK_STRAIN_DELTA | 23.806965 | - |
| DOCK_STRAIN_DELTA | 18.089342 | - |
| DOCK_STRAIN_DELTA | 25.590343 | - |
| 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 | 0 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_STRAIN_OK | 1 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T01 | - |
| DOCK_TARGET | T03 | - |
| DOCK_TARGET | T06 | - |
| DOCK_TARGET | T06 | - |
| DOCK_TARGET | T07 | - |
| DOCK_TARGET | T09 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T10 | - |
| DOCK_TARGET | T11 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T12 | - |
| DOCK_TARGET | T14 | - |
| DOCK_TARGET | T17 | - |
| DOCK_TARGET | T17 | - |
| DOCK_TARGET | T18 | - |
| DOCK_TARGET | T18 | - |
| DOCK_TARGET | T21 | - |
| EXACT_MASS | 475.17983814408996 | Da |
| FORMULA | C26H27N4O3S+ | - |
| HBA | 4 | - |
| HBD | 2 | - |
| LOGP | 2.2083999999999993 | - |
| MOL_WEIGHT | 475.5940000000002 | g/mol |
| QED_SCORE | 0.5716000839886307 | - |
| ROTATABLE_BONDS | 6 | - |
| TPSA | 94.71000000000001 | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| T01 | T01 | selection_import_t01 | 2 native pose available |
0.9967124239667426 | -24.9422 | 16 | 0.76 | - | Best pose |
| T07 | T07 | selection_import_t07 | 1 native pose available |
1.3995751921199313 | -27.5642 | 13 | 0.68 | - | Best pose |
| T09 | T09 | selection_import_t09 | 1 native pose available |
1.615020829250697 | -28.3157 | 13 | 0.62 | - | Best pose |
| T18 | T18 | selection_import_t18 | 2 native pose available |
2.662027008092362 | -23.4535 | 10 | 0.77 | - | Best pose |
| T06 | T06 | selection_import_t06 | 2 native pose available |
3.0092960382301914 | -21.0618 | 18 | 0.86 | - | Best pose |
| T12 | T12 | selection_import_t12 | 2 native pose available |
3.133913752613804 | -27.6382 | 16 | 1.00 | - | Best pose |
| T03 | T03 | selection_import_t03 | 1 native pose available |
3.266242765469782 | -22.6151 | 11 | 0.55 | - | Best pose |
| T10 | T10 | selection_import_t10 | 2 native pose available |
3.6098926606982675 | -23.8078 | 12 | 0.71 | - | Best pose |
| T17 | T17 | selection_import_t17 | 2 native pose available |
3.6690791561020983 | -24.4817 | 7 | 0.58 | - | Best pose |
| T11 | T11 | selection_import_t11 | 1 native pose available |
3.8086261390469938 | -20.0503 | 13 | 0.72 | - | Best pose |
| T14 | T14 | selection_import_t14 | 1 native pose available |
4.692634237226219 | -22.9491 | 11 | 0.73 | - | Best pose |
| T21 | T21 | selection_import_t21 | 1 native pose available |
4.790784883872673 | -21.8142 | 13 | 0.93 | - | Best pose |
T01 — T01 2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 116 | 0.9967124239667426 | -0.835107 | -24.9422 | 1 | 19 | 16 | 0.76 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 15 clashes; 1 protein contact clash | Open pose |
| 182 | 1.4861130235883124 | -0.855269 | -26.7745 | 4 | 22 | 16 | 0.76 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 17 clashes; 3 protein contact clashes; 1 cofactor-context clash | Open pose |
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 145 | 1.3995751921199313 | -0.88415 | -27.5642 | 3 | 16 | 13 | 0.68 | 0.00 | 0.00 | 0.20 | - | no | geometry warning; 15 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.2 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 140 | 1.615020829250697 | -0.925503 | -28.3157 | 6 | 17 | 13 | 0.62 | 0.00 | 0.17 | 0.17 | - | no | geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 30.5 | Open pose |
T18 — T18 2 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB strict | HB role | HB residue | RMSD | Excluded | Notes | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 161 | 2.662027008092362 | -0.751934 | -23.4535 | 3 | 14 | 10 | 0.77 | - | - | - | - | no | geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 23.8 | Open pose |
| 92 | 3.1897154297188073 | -0.7343 | -24.0617 | 7 | 15 | 10 | 0.77 | - | - | - | - | no | geometry warning; 16 clashes; 1 protein clash | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 149 | 3.0092960382301914 | -0.757482 | -21.0618 | 2 | 22 | 18 | 0.86 | 0.00 | 0.00 | 0.25 | - | no | geometry warning; 17 clashes; 12 protein contact clashes; moderate strain Δ 24.1 | Open pose |
| 87 | 5.0598912182116695 | -0.712441 | -22.3133 | 4 | 21 | 17 | 0.81 | 0.00 | 0.00 | 0.25 | - | no | geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 21.0 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 117 | 3.133913752613804 | -0.893126 | -27.6382 | 10 | 20 | 16 | 1.00 | 0.42 | 0.50 | 0.60 | - | no | geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 26.4 | Open pose |
| 73 | 4.7962875837914805 | -1.009 | -30.2636 | 11 | 20 | 16 | 1.00 | 0.50 | 0.50 | 0.60 | - | no | geometry warning; 18 clashes; 2 protein clashes; moderate strain Δ 28.6 | Open pose |
T03 — T03 1 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 109 | 3.266242765469782 | -0.81009 | -22.6151 | 5 | 16 | 11 | 0.55 | 0.14 | 0.20 | 0.20 | - | no | geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 26.4 | Open pose |
T10 — T10 2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 95 | 3.6098926606982675 | -0.795677 | -23.8078 | 8 | 16 | 12 | 0.71 | 0.46 | 0.36 | 0.36 | - | no | geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 23.5 | Open pose |
| 46 | 5.044122438992116 | -0.80531 | -23.3978 | 7 | 15 | 12 | 0.71 | 0.31 | 0.36 | 0.36 | - | no | geometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 27.5 | Open pose |
T17 — T17 2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 150 | 3.6690791561020983 | -0.768661 | -24.4817 | 6 | 18 | 7 | 0.58 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 27.8 | Open pose |
| 103 | 4.725842136853786 | -0.76159 | -22.4824 | 5 | 18 | 7 | 0.58 | 0.00 | 0.00 | 0.00 | - | no | geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 24.5 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 91 | 3.8086261390469938 | -0.740979 | -20.0503 | 5 | 21 | 13 | 0.72 | 0.20 | 0.20 | 0.50 | - | no | geometry warning; 17 clashes; 1 protein clash; high strain Δ 32.9 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 124 | 4.692634237226219 | -0.64544 | -22.9491 | 7 | 15 | 11 | 0.73 | 0.33 | 0.40 | 0.60 | - | no | geometry warning; 15 clashes; 3 protein clashes | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 118 | 4.790784883872673 | -0.731769 | -21.8142 | 8 | 17 | 13 | 0.93 | 0.42 | 0.56 | 0.62 | - | no | geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 25.6 | 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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