FAIRMol

Z16211652

ID 1219

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1

Formula: C18H16ClN3O3S | MW: 389.86400000000015

LogP: 4.004600000000003 | TPSA: 88.24

HBA/HBD: 6/2 | RotB: 6

InChIKey: AVLBVROSKDFCEM-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Benzene Clear highlight

Bio motif

Catechol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 PAINS — catechol

Functional group

Carbonyl Ketone Phenol ×2 Chlorine Sulfide

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.073830-
DOCK_BASE_INTER_RANK-1.202790-
DOCK_BASE_INTER_RANK-1.190730-
DOCK_BASE_INTER_RANK-1.069310-
DOCK_BASE_INTER_RANK-0.966006-
DOCK_BASE_INTER_RANK-1.062330-
DOCK_BASE_INTER_RANK-1.059810-
DOCK_BASE_INTER_RANK-0.799576-
DOCK_BASE_INTER_RANK-1.237260-
DOCK_BASE_INTER_RANK-1.106540-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.958410-
DOCK_FINAL_RANK3.861265-
DOCK_FINAL_RANK-0.290827-
DOCK_FINAL_RANK5.155208-
DOCK_FINAL_RANK2.794190-
DOCK_FINAL_RANK3.472283-
DOCK_FINAL_RANK1.838605-
DOCK_FINAL_RANK2.428088-
DOCK_FINAL_RANK4.287644-
DOCK_FINAL_RANK5.633263-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY1611-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616554-
DOCK_MAX_CLASH_OVERLAP0.616546-
DOCK_MAX_CLASH_OVERLAP0.615048-
DOCK_MAX_CLASH_OVERLAP0.615038-
DOCK_MAX_CLASH_OVERLAP0.616670-
DOCK_MAX_CLASH_OVERLAP0.616585-
DOCK_MAX_CLASH_OVERLAP0.614987-
DOCK_MAX_CLASH_OVERLAP0.627210-
DOCK_MAX_CLASH_OVERLAP0.614932-
DOCK_MAX_CLASH_OVERLAP0.614992-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.935224-
DOCK_PRE_RANK3.844724-
DOCK_PRE_RANK-0.315949-
DOCK_PRE_RANK5.135299-
DOCK_PRE_RANK2.755310-
DOCK_PRE_RANK3.446829-
DOCK_PRE_RANK1.812777-
DOCK_PRE_RANK2.407332-
DOCK_PRE_RANK4.251218-
DOCK_PRE_RANK5.595272-
DOCK_PRIMARY_POSE_ID1904-
DOCK_PRIMARY_POSE_ID3226-
DOCK_PRIMARY_POSE_ID4576-
DOCK_PRIMARY_POSE_ID6626-
DOCK_PRIMARY_POSE_ID7326-
DOCK_PRIMARY_POSE_ID8660-
DOCK_PRIMARY_POSE_ID9338-
DOCK_PRIMARY_POSE_ID12081-
DOCK_PRIMARY_POSE_ID12727-
DOCK_PRIMARY_POSE_ID14108-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR54;A:THR83;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR114;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:MET78;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY161;C:GLY56;C:LEU334;C:LYS60;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER162;C:SER364;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1-
DOCK_SCORE-29.338100-
DOCK_SCORE-31.550800-
DOCK_SCORE-29.600300-
DOCK_SCORE-25.388500-
DOCK_SCORE-17.038400-
DOCK_SCORE-28.310900-
DOCK_SCORE-26.127200-
DOCK_SCORE-24.018100-
DOCK_SCORE-27.960300-
DOCK_SCORE-23.660600-
DOCK_SCORE_INTER-27.919500-
DOCK_SCORE_INTER-31.272600-
DOCK_SCORE_INTER-30.958900-
DOCK_SCORE_INTER-27.802100-
DOCK_SCORE_INTER-25.116200-
DOCK_SCORE_INTER-27.620500-
DOCK_SCORE_INTER-27.555000-
DOCK_SCORE_INTER-20.789000-
DOCK_SCORE_INTER-32.168800-
DOCK_SCORE_INTER-28.770200-
DOCK_SCORE_INTER_KCAL-6.668461-
DOCK_SCORE_INTER_KCAL-7.469335-
DOCK_SCORE_INTER_KCAL-7.394409-
DOCK_SCORE_INTER_KCAL-6.640420-
DOCK_SCORE_INTER_KCAL-5.998904-
DOCK_SCORE_INTER_KCAL-6.597046-
DOCK_SCORE_INTER_KCAL-6.581402-
DOCK_SCORE_INTER_KCAL-4.965369-
DOCK_SCORE_INTER_KCAL-7.683389-
DOCK_SCORE_INTER_KCAL-6.871647-
DOCK_SCORE_INTER_NORM-1.073830-
DOCK_SCORE_INTER_NORM-1.202790-
DOCK_SCORE_INTER_NORM-1.190730-
DOCK_SCORE_INTER_NORM-1.069310-
DOCK_SCORE_INTER_NORM-0.966006-
DOCK_SCORE_INTER_NORM-1.062330-
DOCK_SCORE_INTER_NORM-1.059810-
DOCK_SCORE_INTER_NORM-0.799576-
DOCK_SCORE_INTER_NORM-1.237260-
DOCK_SCORE_INTER_NORM-1.106540-
DOCK_SCORE_INTRA-1.418600-
DOCK_SCORE_INTRA-0.443446-
DOCK_SCORE_INTRA1.358550-
DOCK_SCORE_INTRA2.413600-
DOCK_SCORE_INTRA8.077440-
DOCK_SCORE_INTRA-0.690440-
DOCK_SCORE_INTRA1.427790-
DOCK_SCORE_INTRA-3.229150-
DOCK_SCORE_INTRA3.607160-
DOCK_SCORE_INTRA5.109530-
DOCK_SCORE_INTRA_KCAL-0.338827-
DOCK_SCORE_INTRA_KCAL-0.105915-
DOCK_SCORE_INTRA_KCAL0.324484-
DOCK_SCORE_INTRA_KCAL0.576479-
DOCK_SCORE_INTRA_KCAL1.929264-
DOCK_SCORE_INTRA_KCAL-0.164909-
DOCK_SCORE_INTRA_KCAL0.341022-
DOCK_SCORE_INTRA_KCAL-0.771270-
DOCK_SCORE_INTRA_KCAL0.861556-
DOCK_SCORE_INTRA_KCAL1.220391-
DOCK_SCORE_INTRA_NORM-0.054561-
DOCK_SCORE_INTRA_NORM-0.017056-
DOCK_SCORE_INTRA_NORM0.052252-
DOCK_SCORE_INTRA_NORM0.092831-
DOCK_SCORE_INTRA_NORM0.310671-
DOCK_SCORE_INTRA_NORM-0.026555-
DOCK_SCORE_INTRA_NORM0.054915-
DOCK_SCORE_INTRA_NORM-0.124198-
DOCK_SCORE_INTRA_NORM0.138737-
DOCK_SCORE_INTRA_NORM0.196520-
DOCK_SCORE_KCAL-7.007288-
DOCK_SCORE_KCAL-7.535782-
DOCK_SCORE_KCAL-7.069913-
DOCK_SCORE_KCAL-6.063942-
DOCK_SCORE_KCAL-4.069554-
DOCK_SCORE_KCAL-6.761945-
DOCK_SCORE_KCAL-6.240377-
DOCK_SCORE_KCAL-5.736627-
DOCK_SCORE_KCAL-6.678206-
DOCK_SCORE_KCAL-5.651240-
DOCK_SCORE_NORM-1.128390-
DOCK_SCORE_NORM-1.213490-
DOCK_SCORE_NORM-1.138470-
DOCK_SCORE_NORM-0.976482-
DOCK_SCORE_NORM-0.655323-
DOCK_SCORE_NORM-1.088880-
DOCK_SCORE_NORM-1.004890-
DOCK_SCORE_NORM-0.923774-
DOCK_SCORE_NORM-1.075400-
DOCK_SCORE_NORM-0.910024-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.165312-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000325-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.601263-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.006358-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000013-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.023126-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_FORMULAC18H16ClN3O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_LOGP4.004600-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_MW389.864000-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_NAMEZ16211652-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_SOURCE_TPSA88.240000-
DOCK_STRAIN_DELTA18.618217-
DOCK_STRAIN_DELTA12.631602-
DOCK_STRAIN_DELTA20.113665-
DOCK_STRAIN_DELTA15.860685-
DOCK_STRAIN_DELTA28.953477-
DOCK_STRAIN_DELTA20.362029-
DOCK_STRAIN_DELTA20.638541-
DOCK_STRAIN_DELTA16.604208-
DOCK_STRAIN_DELTA27.544474-
DOCK_STRAIN_DELTA28.449171-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS389.06009005199996Da
FORMULAC18H16ClN3O3S-
HBA6-
HBD2-
LOGP4.004600000000003-
MOL_WEIGHT389.86400000000015g/mol
QED_SCORE0.37602885963149557-
ROTATABLE_BONDS6-
TPSA88.24A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T07 T07 selection_import_t07 1
native pose available
 -0.2908267176309925 -29.6003 12 0.63 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.8386052021954522 -26.1272 8 0.53 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.9584098801368803 -29.3381 11 0.55 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.428087883165567 -24.0181 8 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.7941902960594462 -17.0384 14 0.78 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.472283433281198 -28.3109 12 0.63 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.8612649837231396 -31.5508 11 0.65 - Best pose
T19 T19 selection_import_t19 1
native pose available
 4.287644089881446 -27.9603 6 0.22 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.1552079225695575 -25.3885 16 0.94 - Best pose
T21 T21 selection_import_t21 1
native pose available
 5.633262955142708 -23.6606 13 0.93 - Best 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
513 -0.2908267176309925 -1.19073 -29.6003 7 13 12 0.63 0.33 0.40 0.40 - no geometry warning; 8 clashes; 6 cofactor-context clashes; moderate strain Δ 20.1 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
530 1.8386052021954522 -1.05981 -26.1272 6 14 8 0.53 0.00 0.20 0.20 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 20.6 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
549 1.9584098801368803 -1.07383 -29.3381 5 12 11 0.55 0.43 0.40 0.40 - no geometry warning; 7 clashes; 1 protein clash Open pose
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
560 2.428087883165567 -0.799576 -24.0181 4 14 8 0.62 - - - - no geometry warning; 11 clashes; 1 protein clash 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
552 2.7941902960594462 -0.966006 -17.0384 4 20 14 0.78 0.40 0.40 0.50 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.0 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
530 3.472283433281198 -1.06233 -28.3109 9 14 12 0.63 0.33 0.43 0.57 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 20.4 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
516 3.8612649837231396 -1.20279 -31.5508 4 13 11 0.65 0.14 0.33 0.60 - no geometry warning; 9 clashes; 3 protein clashes; 4 cofactor-context clashes Open pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
526 4.287644089881446 -1.23726 -27.9603 10 18 6 0.22 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 27.5 Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
530 5.1552079225695575 -1.06931 -25.3885 13 17 16 0.94 0.62 0.64 0.91 - no geometry warning; 7 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
550 5.633262955142708 -1.10654 -23.6606 16 15 13 0.93 0.58 0.67 0.88 - no geometry warning; 8 clashes; 4 protein clashes; moderate strain Δ 28.4 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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.

Open receptor–ligand complex
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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