FAIRMol

Z56775819

ID 2295

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: N#Cc1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12

Formula: C17H12N6O2S | MW: 364.3900000000001

LogP: 1.6749799999999997 | TPSA: 140.68

HBA/HBD: 6/2 | RotB: 2

InChIKey: DXOAWJNLBQVVMT-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Primary amine Nitrile Sulfonamide

Ring system

Benzene ×2 Quinazoline Quinoxaline Pyrazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.931990-
DOCK_BASE_INTER_RANK-0.940747-
DOCK_BASE_INTER_RANK-1.075020-
DOCK_BASE_INTER_RANK-1.415090-
DOCK_BASE_INTER_RANK-1.069920-
DOCK_BASE_INTER_RANK-1.167870-
DOCK_BASE_INTER_RANK-0.956395-
DOCK_BASE_INTER_RANK-0.770281-
DOCK_BASE_INTER_RANK-0.925088-
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_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.445465-
DOCK_FINAL_RANK4.064661-
DOCK_FINAL_RANK2.529945-
DOCK_FINAL_RANK2.521022-
DOCK_FINAL_RANK2.261262-
DOCK_FINAL_RANK3.481530-
DOCK_FINAL_RANK4.178544-
DOCK_FINAL_RANK4.605834-
DOCK_FINAL_RANK3.262137-
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_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:ALA1021-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
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::C:ALA3381-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_MAX_CLASH_OVERLAP0.691799-
DOCK_MAX_CLASH_OVERLAP0.691868-
DOCK_MAX_CLASH_OVERLAP0.691783-
DOCK_MAX_CLASH_OVERLAP0.691794-
DOCK_MAX_CLASH_OVERLAP0.691778-
DOCK_MAX_CLASH_OVERLAP0.691810-
DOCK_MAX_CLASH_OVERLAP0.691829-
DOCK_MAX_CLASH_OVERLAP0.691761-
DOCK_MAX_CLASH_OVERLAP0.691746-
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_RANK4.583112-
DOCK_PRE_RANK2.507741-
DOCK_PRE_RANK4.155204-
DOCK_PRE_RANK2.500753-
DOCK_PRE_RANK2.420115-
DOCK_PRE_RANK3.442787-
DOCK_PRE_RANK2.229070-
DOCK_PRE_RANK4.036877-
DOCK_PRE_RANK3.232915-
DOCK_PRIMARY_POSE_ID12701-
DOCK_PRIMARY_POSE_ID11387-
DOCK_PRIMARY_POSE_ID14090-
DOCK_PRIMARY_POSE_ID7957-
DOCK_PRIMARY_POSE_ID9317-
DOCK_PRIMARY_POSE_ID13396-
DOCK_PRIMARY_POSE_ID7296-
DOCK_PRIMARY_POSE_ID3207-
DOCK_PRIMARY_POSE_ID10716-
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_t16-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG331;A:CYS375;A:GLY229;A:GLY376;A:HIS428;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;A:HIS138;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_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG242;A:ARG50;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LYS51;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA102;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:SER74;B:TYR49-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2ccc3nc4ccccc4nc32)cc1-
DOCK_SCORE-32.699300-
DOCK_SCORE-23.035800-
DOCK_SCORE-27.791000-
DOCK_SCORE-19.858500-
DOCK_SCORE-30.060500-
DOCK_SCORE-22.453000-
DOCK_SCORE-23.380300-
DOCK_SCORE-27.667500-
DOCK_SCORE-21.462300-
DOCK_SCORE_INTER-24.866300-
DOCK_SCORE_INTER-27.817800-
DOCK_SCORE_INTER-24.231700-
DOCK_SCORE_INTER-30.364500-
DOCK_SCORE_INTER-24.459400-
DOCK_SCORE_INTER-20.027300-
DOCK_SCORE_INTER-27.950400-
DOCK_SCORE_INTER-24.052300-
DOCK_SCORE_INTER-36.792300-
DOCK_SCORE_INTER_KCAL-5.842030-
DOCK_SCORE_INTER_KCAL-5.744796-
DOCK_SCORE_INTER_KCAL-6.644170-
DOCK_SCORE_INTER_KCAL-6.675841-
DOCK_SCORE_INTER_KCAL-8.787694-
DOCK_SCORE_INTER_KCAL-4.783440-
DOCK_SCORE_INTER_KCAL-5.939216-
DOCK_SCORE_INTER_KCAL-5.787645-
DOCK_SCORE_INTER_KCAL-7.252439-
DOCK_SCORE_INTER_NORM-1.069920-
DOCK_SCORE_INTER_NORM-1.075020-
DOCK_SCORE_INTER_NORM-0.940747-
DOCK_SCORE_INTER_NORM-0.956395-
DOCK_SCORE_INTER_NORM-0.770281-
DOCK_SCORE_INTER_NORM-1.167870-
DOCK_SCORE_INTER_NORM-0.925088-
DOCK_SCORE_INTER_NORM-1.415090-
DOCK_SCORE_INTER_NORM-0.931990-
DOCK_SCORE_INTRA1.599320-
DOCK_SCORE_INTRA0.282866-
DOCK_SCORE_INTRA0.168757-
DOCK_SCORE_INTRA1.423670-
DOCK_SCORE_INTRA0.304016-
DOCK_SCORE_INTRA0.851401-
DOCK_SCORE_INTRA4.092980-
DOCK_SCORE_INTRA3.403910-
DOCK_SCORE_INTRA0.026810-
DOCK_SCORE_INTRA_KCAL0.340038-
DOCK_SCORE_INTRA_KCAL0.381991-
DOCK_SCORE_INTRA_KCAL0.813010-
DOCK_SCORE_INTRA_KCAL0.067561-
DOCK_SCORE_INTRA_KCAL0.072613-
DOCK_SCORE_INTRA_KCAL0.006404-
DOCK_SCORE_INTRA_KCAL0.203354-
DOCK_SCORE_INTRA_KCAL0.040307-
DOCK_SCORE_INTRA_KCAL0.977592-
DOCK_SCORE_INTRA_NORM0.010880-
DOCK_SCORE_INTRA_NORM0.006491-
DOCK_SCORE_INTRA_NORM0.061512-
DOCK_SCORE_INTRA_NORM0.157422-
DOCK_SCORE_INTRA_NORM0.032746-
DOCK_SCORE_INTRA_NORM0.054757-
DOCK_SCORE_INTRA_NORM0.001031-
DOCK_SCORE_INTRA_NORM0.130920-
DOCK_SCORE_INTRA_NORM0.011693-
DOCK_SCORE_KCAL-5.126185-
DOCK_SCORE_KCAL-4.743123-
DOCK_SCORE_KCAL-5.362809-
DOCK_SCORE_KCAL-6.608272-
DOCK_SCORE_KCAL-6.637769-
DOCK_SCORE_KCAL-5.502009-
DOCK_SCORE_KCAL-7.810097-
DOCK_SCORE_KCAL-5.584291-
DOCK_SCORE_KCAL-7.179830-
DOCK_SCORE_NORM-0.899244-
DOCK_SCORE_NORM-1.068880-
DOCK_SCORE_NORM-0.885991-
DOCK_SCORE_NORM-1.064140-
DOCK_SCORE_NORM-0.863575-
DOCK_SCORE_NORM-0.825475-
DOCK_SCORE_NORM-1.257670-
DOCK_SCORE_NORM-0.763790-
DOCK_SCORE_NORM-1.156170-
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_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_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_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_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_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H12N6O2S-
DOCK_SOURCE_FORMULAC17H12N6O2S-
DOCK_SOURCE_FORMULAC17H12N6O2S-
DOCK_SOURCE_FORMULAC17H12N6O2S-
DOCK_SOURCE_FORMULAC17H12N6O2S-
DOCK_SOURCE_FORMULAC17H12N6O2S-
DOCK_SOURCE_FORMULAC17H12N6O2S-
DOCK_SOURCE_FORMULAC17H12N6O2S-
DOCK_SOURCE_FORMULAC17H12N6O2S-
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_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_LOGP1.674980-
DOCK_SOURCE_LOGP1.674980-
DOCK_SOURCE_LOGP1.674980-
DOCK_SOURCE_LOGP1.674980-
DOCK_SOURCE_LOGP1.674980-
DOCK_SOURCE_LOGP1.674980-
DOCK_SOURCE_LOGP1.674980-
DOCK_SOURCE_LOGP1.674980-
DOCK_SOURCE_LOGP1.674980-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_MW364.390000-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_NAMEZ56775819-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA140.680000-
DOCK_SOURCE_TPSA140.680000-
DOCK_SOURCE_TPSA140.680000-
DOCK_SOURCE_TPSA140.680000-
DOCK_SOURCE_TPSA140.680000-
DOCK_SOURCE_TPSA140.680000-
DOCK_SOURCE_TPSA140.680000-
DOCK_SOURCE_TPSA140.680000-
DOCK_SOURCE_TPSA140.680000-
DOCK_STRAIN_DELTA20.284444-
DOCK_STRAIN_DELTA24.969220-
DOCK_STRAIN_DELTA28.875914-
DOCK_STRAIN_DELTA23.028314-
DOCK_STRAIN_DELTA18.740584-
DOCK_STRAIN_DELTA18.246307-
DOCK_STRAIN_DELTA16.179515-
DOCK_STRAIN_DELTA22.041017-
DOCK_STRAIN_DELTA17.823834-
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_TARGETT20-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT12-
DOCK_TARGETT21-
DOCK_TARGETT19-
DOCK_TARGETT05-
DOCK_TARGETT17-
EXACT_MASS364.07424462399996Da
FORMULAC17H12N6O2S-
HBA6-
HBD2-
LOGP1.6749799999999997-
MOL_WEIGHT364.3900000000001g/mol
QED_SCORE0.5541364618856124-
ROTATABLE_BONDS2-
TPSA140.68A^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
T11 T11 selection_import_t11 1
native pose available
 2.261262159608891 -21.4623 11 0.61 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.445465122574451 -23.3803 13 0.93 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.521021803203339 -32.6993 8 0.30 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.5299445645219074 -19.8585 7 0.88 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.262137122905528 -27.791 6 0.40 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.481530108671423 -22.453 11 0.92 - Best pose
T05 T05 selection_import_t05 1
native pose available
 4.064661269329177 -30.0605 11 0.65 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.1785443525306984 -23.0358 5 0.42 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.605833726720881 -27.6675 16 1.00 - Best 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
522 2.261262159608891 -0.956395 -21.4623 4 11 11 0.61 0.20 0.20 0.25 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 25.0 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
532 2.445465122574451 -0.93199 -23.3803 13 17 13 0.93 0.42 0.44 0.50 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.3 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
500 2.521021803203339 -1.41509 -32.6993 6 20 8 0.30 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash Open pose
T20 — T20 1 poses · report selection_import_t20
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
517 2.5299445645219074 -0.770281 -19.8585 5 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 9 clashes; 1 protein clash 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
509 3.262137122905528 -1.06992 -27.791 9 14 6 0.40 0.00 0.00 0.20 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 23.0 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
544 3.481530108671423 -0.925088 -22.453 7 16 11 0.92 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 28.9 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
497 4.064661269329177 -1.16787 -30.0605 6 15 11 0.65 0.29 0.50 0.60 - no geometry warning; 10 clashes; 3 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 22.0 Open pose
T16 — T16 1 poses · report selection_import_t16
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
551 4.1785443525306984 -0.940747 -23.0358 6 13 5 0.42 - - - - no geometry warning; 9 clashes; 3 protein clashes 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
505 4.605833726720881 -1.07502 -27.6675 13 20 16 1.00 0.17 0.20 0.40 - no geometry warning; 9 clashes; 3 protein clashes 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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