FAIRMol

KB_HAT_3

ID 3918

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

SMILES: O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1

Formula: C16H11N7OS | MW: 349.379

LogP: 2.4331000000000005 | TPSA: 98.48

HBA/HBD: 7/1 | RotB: 4

InChIKey: IQPWJPPZXNWEIA-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×6 H-bond acceptor O H-bond donor Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

Benzene Pyridine Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.145560-
DOCK_BASE_INTER_RANK-1.150420-
DOCK_BASE_INTER_RANK-1.208000-
DOCK_BASE_INTER_RANK-1.342430-
DOCK_BASE_INTER_RANK-1.332180-
DOCK_BASE_INTER_RANK-0.835843-
DOCK_BASE_INTER_RANK-0.835416-
DOCK_BASE_INTER_RANK-1.199220-
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_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.834669-
DOCK_FINAL_RANK3.919176-
DOCK_FINAL_RANK2.816476-
DOCK_FINAL_RANK1.177937-
DOCK_FINAL_RANK1.870071-
DOCK_FINAL_RANK1.592638-
DOCK_FINAL_RANK2.730819-
DOCK_FINAL_RANK4.312847-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:THR511-
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_OVERLAP0.721697-
DOCK_MAX_CLASH_OVERLAP0.660688-
DOCK_MAX_CLASH_OVERLAP0.652781-
DOCK_MAX_CLASH_OVERLAP0.666149-
DOCK_MAX_CLASH_OVERLAP0.655869-
DOCK_MAX_CLASH_OVERLAP0.652623-
DOCK_MAX_CLASH_OVERLAP0.652608-
DOCK_MAX_CLASH_OVERLAP0.652595-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.815231-
DOCK_PRE_RANK3.900056-
DOCK_PRE_RANK2.783630-
DOCK_PRE_RANK1.137128-
DOCK_PRE_RANK1.832056-
DOCK_PRE_RANK1.555843-
DOCK_PRE_RANK2.695138-
DOCK_PRE_RANK4.245171-
DOCK_PRIMARY_POSE_ID7933-
DOCK_PRIMARY_POSE_ID8191-
DOCK_PRIMARY_POSE_ID12280-
DOCK_PRIMARY_POSE_ID12991-
DOCK_PRIMARY_POSE_ID14738-
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_t12-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSC:ALA365;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSC:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ASN126;A:ASP129;A:GLN42;A:GLY23;A:GLY25;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1-
DOCK_SCAFFOLDC(=Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1-
DOCK_SCAFFOLDC(=Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1-
DOCK_SCAFFOLDO=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1-
DOCK_SCAFFOLDC(=Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1-
DOCK_SCORE-29.321300-
DOCK_SCORE-31.911000-
DOCK_SCORE-40.270300-
DOCK_SCORE-35.662600-
DOCK_SCORE-33.861200-
DOCK_SCORE-26.514800-
DOCK_SCORE-15.761300-
DOCK_SCORE-39.038600-
DOCK_SCORE_INTER-28.638900-
DOCK_SCORE_INTER-28.760500-
DOCK_SCORE_INTER-30.200100-
DOCK_SCORE_INTER-33.560700-
DOCK_SCORE_INTER-33.304600-
DOCK_SCORE_INTER-20.896100-
DOCK_SCORE_INTER-20.885400-
DOCK_SCORE_INTER-29.980600-
DOCK_SCORE_INTER_KCAL-6.840287-
DOCK_SCORE_INTER_KCAL-6.869330-
DOCK_SCORE_INTER_KCAL-7.213173-
DOCK_SCORE_INTER_KCAL-8.015839-
DOCK_SCORE_INTER_KCAL-7.954670-
DOCK_SCORE_INTER_KCAL-4.990950-
DOCK_SCORE_INTER_KCAL-4.988394-
DOCK_SCORE_INTER_KCAL-7.160746-
DOCK_SCORE_INTER_NORM-1.145560-
DOCK_SCORE_INTER_NORM-1.150420-
DOCK_SCORE_INTER_NORM-1.208000-
DOCK_SCORE_INTER_NORM-1.342430-
DOCK_SCORE_INTER_NORM-1.332180-
DOCK_SCORE_INTER_NORM-0.835843-
DOCK_SCORE_INTER_NORM-0.835416-
DOCK_SCORE_INTER_NORM-1.199220-
DOCK_SCORE_INTRA-0.682412-
DOCK_SCORE_INTRA-3.150430-
DOCK_SCORE_INTRA-10.070200-
DOCK_SCORE_INTRA-2.101920-
DOCK_SCORE_INTRA-0.556631-
DOCK_SCORE_INTRA-5.625320-
DOCK_SCORE_INTRA5.065340-
DOCK_SCORE_INTRA-9.058010-
DOCK_SCORE_INTRA_KCAL-0.162991-
DOCK_SCORE_INTRA_KCAL-0.752468-
DOCK_SCORE_INTRA_KCAL-2.405227-
DOCK_SCORE_INTRA_KCAL-0.502035-
DOCK_SCORE_INTRA_KCAL-0.132949-
DOCK_SCORE_INTRA_KCAL-1.343585-
DOCK_SCORE_INTRA_KCAL1.209836-
DOCK_SCORE_INTRA_KCAL-2.163469-
DOCK_SCORE_INTRA_NORM-0.027297-
DOCK_SCORE_INTRA_NORM-0.126017-
DOCK_SCORE_INTRA_NORM-0.402808-
DOCK_SCORE_INTRA_NORM-0.084077-
DOCK_SCORE_INTRA_NORM-0.022265-
DOCK_SCORE_INTRA_NORM-0.225013-
DOCK_SCORE_INTRA_NORM0.202614-
DOCK_SCORE_INTRA_NORM-0.362320-
DOCK_SCORE_KCAL-7.003275-
DOCK_SCORE_KCAL-7.621815-
DOCK_SCORE_KCAL-9.618400-
DOCK_SCORE_KCAL-8.517869-
DOCK_SCORE_KCAL-8.087612-
DOCK_SCORE_KCAL-6.332954-
DOCK_SCORE_KCAL-3.764523-
DOCK_SCORE_KCAL-9.324213-
DOCK_SCORE_NORM-1.172850-
DOCK_SCORE_NORM-1.276440-
DOCK_SCORE_NORM-1.610810-
DOCK_SCORE_NORM-1.426500-
DOCK_SCORE_NORM-1.354450-
DOCK_SCORE_NORM-1.060590-
DOCK_SCORE_NORM-0.630450-
DOCK_SCORE_NORM-1.561540-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.006646-
DOCK_SCORE_RESTR0.058798-
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_NORM0.000266-
DOCK_SCORE_RESTR_NORM0.002352-
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_FILET12_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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
DOCK_SOURCE_FORMULAC16H11N7OS-
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_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.817100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.817100-
DOCK_SOURCE_LOGP2.433100-
DOCK_SOURCE_LOGP2.817100-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_MW349.379000-
DOCK_SOURCE_NAMEKB_HAT_3-
DOCK_SOURCE_NAMEZ29466897-
DOCK_SOURCE_NAMEKB_HAT_3-
DOCK_SOURCE_NAMEZ29466897-
DOCK_SOURCE_NAMEKB_HAT_3-
DOCK_SOURCE_NAMEZ29466897-
DOCK_SOURCE_NAMEKB_HAT_3-
DOCK_SOURCE_NAMEZ29466897-
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_TPSA98.480000-
DOCK_SOURCE_TPSA98.480000-
DOCK_SOURCE_TPSA101.970000-
DOCK_SOURCE_TPSA98.480000-
DOCK_SOURCE_TPSA98.480000-
DOCK_SOURCE_TPSA101.970000-
DOCK_SOURCE_TPSA98.480000-
DOCK_SOURCE_TPSA101.970000-
DOCK_STRAIN_DELTA15.436028-
DOCK_STRAIN_DELTA15.145259-
DOCK_STRAIN_DELTA25.380462-
DOCK_STRAIN_DELTA30.023718-
DOCK_STRAIN_DELTA28.462885-
DOCK_STRAIN_DELTA27.759850-
DOCK_STRAIN_DELTA27.105758-
DOCK_STRAIN_DELTA42.837002-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT19-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS349.074578972Da
FORMULAC16H11N7OS-
HBA7-
HBD1-
LOGP2.4331000000000005-
MOL_WEIGHT349.379g/mol
QED_SCORE0.6074568389022834-
ROTATABLE_BONDS4-
TPSA98.48A^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
T19 T19 selection_import_t19 2
native pose available
 1.1779370265296099 -35.6626 7 0.26 - Best pose
T20 T20 selection_import_t20 2
native pose available
 1.5926376860446014 -26.5148 5 0.62 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.8164757275131813 -40.2703 11 0.58 - Best pose
T12 T12 selection_import_t12 2
native pose available
 3.834668592548584 -29.3213 14 0.88 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.3128468703548055 -39.0386 14 0.67 - Best pose
T19 — T19 2 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
480 1.1779370265296099 -1.34243 -35.6626 8 17 7 0.26 0.08 0.20 0.25 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 30.0 Open pose
79 1.8700705262766413 -1.33218 -33.8612 8 16 6 0.22 0.08 0.20 0.25 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 28.5 Open pose
T20 — T20 2 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
499 1.5926376860446014 -0.835843 -26.5148 10 8 5 0.62 0.00 0.00 0.00 - no geometry warning; 6 clashes; 10 protein contact clashes; moderate strain Δ 27.8 Open pose
112 2.7308188656536694 -0.835416 -15.7613 9 8 5 0.62 0.00 0.00 0.00 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 27.1 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
61 2.8164757275131813 -1.208 -40.2703 14 13 11 0.58 0.78 0.71 0.71 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.4 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
69 3.834668592548584 -1.14556 -29.3213 11 17 14 0.88 0.50 0.40 0.50 - no geometry warning; 10 clashes; 3 protein clashes Open pose
481 3.9191761234848834 -1.15042 -31.911 12 17 14 0.88 0.50 0.40 0.50 - no geometry warning; 10 clashes; 3 protein clashes Open pose
T22 — T22 1 poses · report selection_import_t22
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 4.3128468703548055 -1.19922 -39.0386 12 15 14 0.67 0.40 0.45 0.45 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 42.8 Open pose
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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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