FAIRMol

Z25107081

ID 1566

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: O=c1cc(CSc2nncs2)c2ccc(O)cc2o1

Formula: C12H8N2O3S2 | MW: 292.34100000000007

LogP: 2.642400000000001 | TPSA: 76.22

HBA/HBD: 7/1 | RotB: 3

InChIKey: RPGXEUPVDMCBEA-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic

Functional group

Phenol Sulfide

Ring system

Benzene Coumarin

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.504320-
DOCK_BASE_INTER_RANK-1.849460-
DOCK_BASE_INTER_RANK-1.840280-
DOCK_BASE_INTER_RANK-1.362050-
DOCK_BASE_INTER_RANK-1.582280-
DOCK_BASE_INTER_RANK-1.446420-
DOCK_BASE_INTER_RANK-1.209510-
DOCK_BASE_INTER_RANK-1.496950-
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_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK-0.124911-
DOCK_FINAL_RANK2.520224-
DOCK_FINAL_RANK0.859553-
DOCK_FINAL_RANK5.406612-
DOCK_FINAL_RANK2.036706-
DOCK_FINAL_RANK2.457249-
DOCK_FINAL_RANK1.642570-
DOCK_FINAL_RANK1.354490-
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_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:ALA1111-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
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_MAX_CLASH_OVERLAP0.614537-
DOCK_MAX_CLASH_OVERLAP0.614479-
DOCK_MAX_CLASH_OVERLAP0.614508-
DOCK_MAX_CLASH_OVERLAP0.614536-
DOCK_MAX_CLASH_OVERLAP0.614486-
DOCK_MAX_CLASH_OVERLAP0.614607-
DOCK_MAX_CLASH_OVERLAP0.614540-
DOCK_MAX_CLASH_OVERLAP0.614561-
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_RANK-0.141386-
DOCK_PRE_RANK2.500477-
DOCK_PRE_RANK0.835573-
DOCK_PRE_RANK5.390943-
DOCK_PRE_RANK2.022342-
DOCK_PRE_RANK2.440251-
DOCK_PRE_RANK1.623350-
DOCK_PRE_RANK1.338086-
DOCK_PRIMARY_POSE_ID2670-
DOCK_PRIMARY_POSE_ID3342-
DOCK_PRIMARY_POSE_ID5365-
DOCK_PRIMARY_POSE_ID6737-
DOCK_PRIMARY_POSE_ID8090-
DOCK_PRIMARY_POSE_ID8774-
DOCK_PRIMARY_POSE_ID11487-
DOCK_PRIMARY_POSE_ID14203-
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_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:MET78;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ARG154;A:ARG277;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:ARG331;A:ASP330;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:SER200-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=c1cc(CSc2nncs2)c2ccccc2o1-
DOCK_SCAFFOLDO=c1cc(CSc2nncs2)c2ccccc2o1-
DOCK_SCAFFOLDO=c1cc(CSc2nncs2)c2ccccc2o1-
DOCK_SCAFFOLDO=c1cc(CSc2nncs2)c2ccccc2o1-
DOCK_SCAFFOLDO=c1cc(CSc2nncs2)c2ccccc2o1-
DOCK_SCAFFOLDO=c1cc(CSc2nncs2)c2ccccc2o1-
DOCK_SCAFFOLDO=c1cc(CSc2nncs2)c2ccccc2o1-
DOCK_SCAFFOLDO=c1cc(CSc2nncs2)c2ccccc2o1-
DOCK_SCORE-29.032700-
DOCK_SCORE-32.415700-
DOCK_SCORE-30.541500-
DOCK_SCORE-24.026600-
DOCK_SCORE-28.512900-
DOCK_SCORE-26.461700-
DOCK_SCORE-21.205300-
DOCK_SCORE-26.508100-
DOCK_SCORE_INTER-28.582100-
DOCK_SCORE_INTER-35.139600-
DOCK_SCORE_INTER-34.965400-
DOCK_SCORE_INTER-25.878900-
DOCK_SCORE_INTER-30.063300-
DOCK_SCORE_INTER-27.481900-
DOCK_SCORE_INTER-22.980600-
DOCK_SCORE_INTER-28.442000-
DOCK_SCORE_INTER_KCAL-6.826720-
DOCK_SCORE_INTER_KCAL-8.392953-
DOCK_SCORE_INTER_KCAL-8.351346-
DOCK_SCORE_INTER_KCAL-6.181072-
DOCK_SCORE_INTER_KCAL-7.180499-
DOCK_SCORE_INTER_KCAL-6.563942-
DOCK_SCORE_INTER_KCAL-5.488824-
DOCK_SCORE_INTER_KCAL-6.793258-
DOCK_SCORE_INTER_NORM-1.504320-
DOCK_SCORE_INTER_NORM-1.849460-
DOCK_SCORE_INTER_NORM-1.840280-
DOCK_SCORE_INTER_NORM-1.362050-
DOCK_SCORE_INTER_NORM-1.582280-
DOCK_SCORE_INTER_NORM-1.446420-
DOCK_SCORE_INTER_NORM-1.209510-
DOCK_SCORE_INTER_NORM-1.496950-
DOCK_SCORE_INTRA-0.450605-
DOCK_SCORE_INTRA2.723940-
DOCK_SCORE_INTRA4.423920-
DOCK_SCORE_INTRA1.852360-
DOCK_SCORE_INTRA1.550350-
DOCK_SCORE_INTRA1.020230-
DOCK_SCORE_INTRA1.775290-
DOCK_SCORE_INTRA1.933910-
DOCK_SCORE_INTRA_KCAL-0.107625-
DOCK_SCORE_INTRA_KCAL0.650602-
DOCK_SCORE_INTRA_KCAL1.056636-
DOCK_SCORE_INTRA_KCAL0.442429-
DOCK_SCORE_INTRA_KCAL0.370295-
DOCK_SCORE_INTRA_KCAL0.243678-
DOCK_SCORE_INTRA_KCAL0.424021-
DOCK_SCORE_INTRA_KCAL0.461907-
DOCK_SCORE_INTRA_NORM-0.023716-
DOCK_SCORE_INTRA_NORM0.143365-
DOCK_SCORE_INTRA_NORM0.232838-
DOCK_SCORE_INTRA_NORM0.097492-
DOCK_SCORE_INTRA_NORM0.081598-
DOCK_SCORE_INTRA_NORM0.053696-
DOCK_SCORE_INTRA_NORM0.093436-
DOCK_SCORE_INTRA_NORM0.101785-
DOCK_SCORE_KCAL-6.934344-
DOCK_SCORE_KCAL-7.742360-
DOCK_SCORE_KCAL-7.294715-
DOCK_SCORE_KCAL-5.738657-
DOCK_SCORE_KCAL-6.810192-
DOCK_SCORE_KCAL-6.320271-
DOCK_SCORE_KCAL-5.064801-
DOCK_SCORE_KCAL-6.331354-
DOCK_SCORE_NORM-1.528040-
DOCK_SCORE_NORM-1.706090-
DOCK_SCORE_NORM-1.607450-
DOCK_SCORE_NORM-1.264560-
DOCK_SCORE_NORM-1.500680-
DOCK_SCORE_NORM-1.392720-
DOCK_SCORE_NORM-1.116070-
DOCK_SCORE_NORM-1.395160-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H8N2O3S2-
DOCK_SOURCE_FORMULAC12H8N2O3S2-
DOCK_SOURCE_FORMULAC12H8N2O3S2-
DOCK_SOURCE_FORMULAC12H8N2O3S2-
DOCK_SOURCE_FORMULAC12H8N2O3S2-
DOCK_SOURCE_FORMULAC12H8N2O3S2-
DOCK_SOURCE_FORMULAC12H8N2O3S2-
DOCK_SOURCE_FORMULAC12H8N2O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP2.642400-
DOCK_SOURCE_LOGP2.642400-
DOCK_SOURCE_LOGP2.642400-
DOCK_SOURCE_LOGP2.642400-
DOCK_SOURCE_LOGP2.642400-
DOCK_SOURCE_LOGP2.642400-
DOCK_SOURCE_LOGP2.642400-
DOCK_SOURCE_LOGP2.642400-
DOCK_SOURCE_MW292.341000-
DOCK_SOURCE_MW292.341000-
DOCK_SOURCE_MW292.341000-
DOCK_SOURCE_MW292.341000-
DOCK_SOURCE_MW292.341000-
DOCK_SOURCE_MW292.341000-
DOCK_SOURCE_MW292.341000-
DOCK_SOURCE_MW292.341000-
DOCK_SOURCE_NAMEZ25107081-
DOCK_SOURCE_NAMEZ25107081-
DOCK_SOURCE_NAMEZ25107081-
DOCK_SOURCE_NAMEZ25107081-
DOCK_SOURCE_NAMEZ25107081-
DOCK_SOURCE_NAMEZ25107081-
DOCK_SOURCE_NAMEZ25107081-
DOCK_SOURCE_NAMEZ25107081-
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_TPSA76.220000-
DOCK_SOURCE_TPSA76.220000-
DOCK_SOURCE_TPSA76.220000-
DOCK_SOURCE_TPSA76.220000-
DOCK_SOURCE_TPSA76.220000-
DOCK_SOURCE_TPSA76.220000-
DOCK_SOURCE_TPSA76.220000-
DOCK_SOURCE_TPSA76.220000-
DOCK_STRAIN_DELTA12.563412-
DOCK_STRAIN_DELTA15.714848-
DOCK_STRAIN_DELTA19.242779-
DOCK_STRAIN_DELTA11.710618-
DOCK_STRAIN_DELTA10.249894-
DOCK_STRAIN_DELTA13.098378-
DOCK_STRAIN_DELTA15.236887-
DOCK_STRAIN_DELTA12.490438-
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_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS291.997634116Da
FORMULAC12H8N2O3S2-
HBA7-
HBD1-
LOGP2.642400000000001-
MOL_WEIGHT292.34100000000007g/mol
QED_SCORE0.590513562757863-
ROTATABLE_BONDS3-
TPSA76.22A^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
T04 T04 selection_import_t04 1
native pose available
 -0.12491101091613598 -29.0327 10 0.53 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.859553254517949 -30.5415 9 0.47 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.3544903360149785 -26.5081 12 0.86 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.6425695927885842 -21.2053 5 0.42 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.036705655377867 -28.5129 15 0.94 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.4572488566700317 -26.4617 11 0.58 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.5202235143508624 -32.4157 11 0.65 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.406612215688473 -24.0266 15 0.88 - 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
637 -0.12491101091613598 -1.50432 -29.0327 2 10 10 0.53 0.17 0.20 0.20 - no geometry warning; 6 clashes; 4 protein contact clashes; 3 cofactor-context clashes Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
624 0.859553254517949 -1.84028 -30.5415 8 11 9 0.47 0.17 0.60 0.60 - no geometry warning; 6 clashes; 1 protein clash; 1 severe cofactor-context clash 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
645 1.3544903360149785 -1.49695 -26.5081 10 14 12 0.86 0.50 0.56 0.62 - no geometry warning; 7 clashes; 1 protein 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
644 1.6425695927885842 -1.20951 -21.2053 7 13 5 0.42 1.00 1.00 1.00 - no geometry warning; 7 clashes; 1 protein clash Open pose
T12 — T12 1 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
638 2.036705655377867 -1.58228 -28.5129 11 17 15 0.94 0.58 0.50 0.60 - no geometry warning; 6 clashes; 1 protein clash Open pose
T13 — T13 1 poses · report selection_import_t13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
644 2.4572488566700317 -1.44642 -26.4617 8 13 11 0.58 0.44 0.29 0.29 - no geometry warning; 6 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
632 2.5202235143508624 -1.84946 -32.4157 10 14 11 0.65 0.57 0.50 0.60 - no geometry warning; 6 clashes; 3 protein clashes; 4 cofactor-context clashes 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
641 5.406612215688473 -1.36205 -24.0266 14 16 15 0.88 0.62 0.55 0.82 - no geometry warning; 6 clashes; 4 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…