FAIRMol

Z235511374

ID 13

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: Cc1cc2c(SCC(=O)Nc3cccc(O)c3)ncnc2s1

Formula: C15H13N3O2S2 | MW: 331.4220000000001

LogP: 3.4361200000000016 | TPSA: 75.11

HBA/HBD: 6/2 | RotB: 4

InChIKey: WXKDYHGHHLXTTK-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfide

Ring system

Benzene Pyrimidine Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.281810-
DOCK_BASE_INTER_RANK-1.208110-
DOCK_BASE_INTER_RANK-1.126930-
DOCK_BASE_INTER_RANK-1.536500-
DOCK_BASE_INTER_RANK-1.461250-
DOCK_BASE_INTER_RANK-1.166300-
DOCK_BASE_INTER_RANK-1.150000-
DOCK_BASE_INTER_RANK-0.992997-
DOCK_BASE_INTER_RANK-1.159500-
DOCK_BASE_INTER_RANK-1.470700-
DOCK_BASE_INTER_RANK-1.130660-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK0.281409-
DOCK_FINAL_RANK1.118608-
DOCK_FINAL_RANK0.326141-
DOCK_FINAL_RANK2.392175-
DOCK_FINAL_RANK2.483241-
DOCK_FINAL_RANK0.277111-
DOCK_FINAL_RANK1.364924-
DOCK_FINAL_RANK2.317567-
DOCK_FINAL_RANK1.765718-
DOCK_FINAL_RANK1.492256-
DOCK_FINAL_RANK0.742549-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLN681-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS521-
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:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.690696-
DOCK_MAX_CLASH_OVERLAP0.690667-
DOCK_MAX_CLASH_OVERLAP0.690661-
DOCK_MAX_CLASH_OVERLAP0.692074-
DOCK_MAX_CLASH_OVERLAP0.690675-
DOCK_MAX_CLASH_OVERLAP0.690781-
DOCK_MAX_CLASH_OVERLAP0.690759-
DOCK_MAX_CLASH_OVERLAP0.690742-
DOCK_MAX_CLASH_OVERLAP0.690712-
DOCK_MAX_CLASH_OVERLAP0.690701-
DOCK_MAX_CLASH_OVERLAP0.690716-
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_POSE_COUNT1-
DOCK_PRE_RANK0.225732-
DOCK_PRE_RANK1.075810-
DOCK_PRE_RANK0.296192-
DOCK_PRE_RANK2.369088-
DOCK_PRE_RANK2.460091-
DOCK_PRE_RANK0.241047-
DOCK_PRE_RANK1.303169-
DOCK_PRE_RANK2.287387-
DOCK_PRE_RANK1.741366-
DOCK_PRE_RANK1.429700-
DOCK_PRE_RANK0.717845-
DOCK_PRIMARY_POSE_ID543-
DOCK_PRIMARY_POSE_ID1878-
DOCK_PRIMARY_POSE_ID3883-
DOCK_PRIMARY_POSE_ID4545-
DOCK_PRIMARY_POSE_ID5243-
DOCK_PRIMARY_POSE_ID5916-
DOCK_PRIMARY_POSE_ID7284-
DOCK_PRIMARY_POSE_ID9313-
DOCK_PRIMARY_POSE_ID10046-
DOCK_PRIMARY_POSE_ID12689-
DOCK_PRIMARY_POSE_ID14081-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG92;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:SER44;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLN68;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSC:ARG287;C:CYS52;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:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ncnc2sccc12)Nc1ccccc1-
DOCK_SCORE-23.862900-
DOCK_SCORE-22.583300-
DOCK_SCORE-25.036000-
DOCK_SCORE-31.914000-
DOCK_SCORE-30.463300-
DOCK_SCORE-24.139800-
DOCK_SCORE-20.093000-
DOCK_SCORE-20.452600-
DOCK_SCORE-25.699100-
DOCK_SCORE-26.221200-
DOCK_SCORE-24.551400-
DOCK_SCORE_INTER-28.199800-
DOCK_SCORE_INTER-26.578400-
DOCK_SCORE_INTER-24.792400-
DOCK_SCORE_INTER-33.803000-
DOCK_SCORE_INTER-32.147400-
DOCK_SCORE_INTER-25.658600-
DOCK_SCORE_INTER-25.299900-
DOCK_SCORE_INTER-21.845900-
DOCK_SCORE_INTER-25.509100-
DOCK_SCORE_INTER-32.355400-
DOCK_SCORE_INTER-24.874600-
DOCK_SCORE_INTER_KCAL-6.735409-
DOCK_SCORE_INTER_KCAL-6.348145-
DOCK_SCORE_INTER_KCAL-5.921566-
DOCK_SCORE_INTER_KCAL-8.073711-
DOCK_SCORE_INTER_KCAL-7.678278-
DOCK_SCORE_INTER_KCAL-6.128454-
DOCK_SCORE_INTER_KCAL-6.042780-
DOCK_SCORE_INTER_KCAL-5.217806-
DOCK_SCORE_INTER_KCAL-6.092746-
DOCK_SCORE_INTER_KCAL-7.727958-
DOCK_SCORE_INTER_KCAL-5.941199-
DOCK_SCORE_INTER_NORM-1.281810-
DOCK_SCORE_INTER_NORM-1.208110-
DOCK_SCORE_INTER_NORM-1.126930-
DOCK_SCORE_INTER_NORM-1.536500-
DOCK_SCORE_INTER_NORM-1.461250-
DOCK_SCORE_INTER_NORM-1.166300-
DOCK_SCORE_INTER_NORM-1.150000-
DOCK_SCORE_INTER_NORM-0.992997-
DOCK_SCORE_INTER_NORM-1.159500-
DOCK_SCORE_INTER_NORM-1.470700-
DOCK_SCORE_INTER_NORM-1.130660-
DOCK_SCORE_INTRA4.336890-
DOCK_SCORE_INTRA3.995140-
DOCK_SCORE_INTRA-0.276568-
DOCK_SCORE_INTRA1.888940-
DOCK_SCORE_INTRA1.684150-
DOCK_SCORE_INTRA1.518800-
DOCK_SCORE_INTRA5.206940-
DOCK_SCORE_INTRA1.393330-
DOCK_SCORE_INTRA-0.190009-
DOCK_SCORE_INTRA6.134220-
DOCK_SCORE_INTRA0.323172-
DOCK_SCORE_INTRA_KCAL1.035849-
DOCK_SCORE_INTRA_KCAL0.954223-
DOCK_SCORE_INTRA_KCAL-0.066057-
DOCK_SCORE_INTRA_KCAL0.451166-
DOCK_SCORE_INTRA_KCAL0.402252-
DOCK_SCORE_INTRA_KCAL0.362759-
DOCK_SCORE_INTRA_KCAL1.243657-
DOCK_SCORE_INTRA_KCAL0.332791-
DOCK_SCORE_INTRA_KCAL-0.045383-
DOCK_SCORE_INTRA_KCAL1.465134-
DOCK_SCORE_INTRA_KCAL0.077188-
DOCK_SCORE_INTRA_NORM0.197131-
DOCK_SCORE_INTRA_NORM0.181597-
DOCK_SCORE_INTRA_NORM-0.012571-
DOCK_SCORE_INTRA_NORM0.085861-
DOCK_SCORE_INTRA_NORM0.076552-
DOCK_SCORE_INTRA_NORM0.069036-
DOCK_SCORE_INTRA_NORM0.236679-
DOCK_SCORE_INTRA_NORM0.063333-
DOCK_SCORE_INTRA_NORM-0.008637-
DOCK_SCORE_INTRA_NORM0.278828-
DOCK_SCORE_INTRA_NORM0.014690-
DOCK_SCORE_KCAL-5.699558-
DOCK_SCORE_KCAL-5.393931-
DOCK_SCORE_KCAL-5.979748-
DOCK_SCORE_KCAL-7.622531-
DOCK_SCORE_KCAL-7.276037-
DOCK_SCORE_KCAL-5.765695-
DOCK_SCORE_KCAL-4.799133-
DOCK_SCORE_KCAL-4.885022-
DOCK_SCORE_KCAL-6.138127-
DOCK_SCORE_KCAL-6.262829-
DOCK_SCORE_KCAL-5.864004-
DOCK_SCORE_NORM-1.084680-
DOCK_SCORE_NORM-1.026510-
DOCK_SCORE_NORM-1.138000-
DOCK_SCORE_NORM-1.450640-
DOCK_SCORE_NORM-1.384690-
DOCK_SCORE_NORM-1.097260-
DOCK_SCORE_NORM-0.913316-
DOCK_SCORE_NORM-0.929663-
DOCK_SCORE_NORM-1.168140-
DOCK_SCORE_NORM-1.191870-
DOCK_SCORE_NORM-1.115970-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.033004-
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_NORM0.001500-
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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_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_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
DOCK_SOURCE_FORMULAC15H13N3O2S2-
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_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_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_LOGP3.436120-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_MW331.422000-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
DOCK_SOURCE_NAMEZ235511374-
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_RINGS3.000000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_SOURCE_TPSA75.110000-
DOCK_STRAIN_DELTA37.485319-
DOCK_STRAIN_DELTA31.097797-
DOCK_STRAIN_DELTA23.514637-
DOCK_STRAIN_DELTA18.539587-
DOCK_STRAIN_DELTA18.589435-
DOCK_STRAIN_DELTA27.332050-
DOCK_STRAIN_DELTA40.251234-
DOCK_STRAIN_DELTA23.668503-
DOCK_STRAIN_DELTA19.529401-
DOCK_STRAIN_DELTA40.606664-
DOCK_STRAIN_DELTA19.798287-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS331.04491865600005Da
FORMULAC15H13N3O2S2-
HBA6-
HBD2-
LOGP3.4361200000000016-
MOL_WEIGHT331.4220000000001g/mol
QED_SCORE0.5656969897551122-
ROTATABLE_BONDS4-
TPSA75.11A^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
T09 T09 selection_import_t09 1
native pose available
 0.277110928238548 -24.1398 11 0.52 - Best pose
T01 T01 selection_import_t01 1
native pose available
 0.2814085707376848 -23.8629 17 0.81 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.3261405134134158 -25.036 14 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 0.7425493178553388 -24.5514 10 0.71 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.118607833921333 -22.5833 11 0.55 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.3649241206005485 -20.093 12 0.67 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.4922564307741122 -26.2212 8 0.30 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.7657177566461795 -25.6991 9 0.69 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.3175673752518597 -20.4526 7 0.47 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.392174964889073 -31.914 11 0.58 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.4832411156841925 -30.4633 11 0.58 - Best 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
498 0.277110928238548 -1.1663 -24.1398 5 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 27.3 Open pose
T01 — T01 1 poses · report selection_import_t01
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
543 0.2814085707376848 -1.28181 -23.8629 6 18 17 0.81 0.20 0.20 0.40 - no geometry warning; 7 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.5 Open pose
T06 — T06 1 poses · report selection_import_t06
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 0.3261405134134158 -1.12693 -25.036 1 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 23.5 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
523 0.7425493178553388 -1.13066 -24.5514 11 14 10 0.71 0.42 0.44 0.50 - no geometry warning; 8 clashes; 5 protein contact clashes 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
523 1.118607833921333 -1.20811 -22.5833 5 14 11 0.55 0.14 0.20 0.20 - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.1 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
510 1.3649241206005485 -1.15 -20.093 5 15 12 0.67 0.40 0.40 0.50 - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.3 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
488 1.4922564307741122 -1.4707 -26.2212 7 19 8 0.30 0.08 0.20 0.25 - no geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 40.6 Open pose
T15 — T15 1 poses · report selection_import_t15
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 1.7657177566461795 -1.1595 -25.6991 7 16 9 0.69 - - - - no geometry warning; 6 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
505 2.3175673752518597 -0.992997 -20.4526 5 11 7 0.47 0.17 0.20 0.40 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 23.7 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
482 2.392174964889073 -1.5365 -31.914 7 15 11 0.58 0.33 0.40 0.80 - no geometry warning; 7 clashes; 2 protein 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
502 2.4832411156841925 -1.46125 -30.4633 8 16 11 0.58 0.33 0.40 0.80 - no geometry warning; 6 clashes; 2 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.

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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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