FAIRMol

Z56821211

ID 935

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

SMILES: Cn1c(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc21

Formula: C17H16N4O3S | MW: 356.4070000000001

LogP: 2.226900000000001 | TPSA: 99.74000000000002

HBA/HBD: 6/3 | RotB: 5

InChIKey: YTUONBJKSAPACR-GIJQJNRQSA-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

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Sulfide Imine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.083420-
DOCK_BASE_INTER_RANK-1.081620-
DOCK_BASE_INTER_RANK-1.025850-
DOCK_BASE_INTER_RANK-1.071800-
DOCK_BASE_INTER_RANK-0.923569-
DOCK_BASE_INTER_RANK-0.959593-
DOCK_BASE_INTER_RANK-0.922081-
DOCK_BASE_INTER_RANK-1.102100-
DOCK_BASE_INTER_RANK-1.023640-
DOCK_BASE_INTER_RANK-1.121300-
DOCK_BASE_INTER_RANK-1.005200-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK3.336868-
DOCK_FINAL_RANK1.896328-
DOCK_FINAL_RANK2.445716-
DOCK_FINAL_RANK0.373196-
DOCK_FINAL_RANK3.693391-
DOCK_FINAL_RANK2.926953-
DOCK_FINAL_RANK2.904650-
DOCK_FINAL_RANK0.369346-
DOCK_FINAL_RANK0.330652-
DOCK_FINAL_RANK1.631603-
DOCK_FINAL_RANK3.865866-
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:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU181-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
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:PRO2231-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
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:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_OVERLAP0.633994-
DOCK_MAX_CLASH_OVERLAP0.633982-
DOCK_MAX_CLASH_OVERLAP0.633934-
DOCK_MAX_CLASH_OVERLAP0.634197-
DOCK_MAX_CLASH_OVERLAP0.634062-
DOCK_MAX_CLASH_OVERLAP0.633886-
DOCK_MAX_CLASH_OVERLAP0.634022-
DOCK_MAX_CLASH_OVERLAP0.633971-
DOCK_MAX_CLASH_OVERLAP0.668260-
DOCK_MAX_CLASH_OVERLAP0.633916-
DOCK_MAX_CLASH_OVERLAP0.633959-
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_RANK3.308064-
DOCK_PRE_RANK0.342970-
DOCK_PRE_RANK1.599632-
DOCK_PRE_RANK2.888631-
DOCK_PRE_RANK0.317988-
DOCK_PRE_RANK1.851268-
DOCK_PRE_RANK3.830234-
DOCK_PRE_RANK2.860959-
DOCK_PRE_RANK2.405369-
DOCK_PRE_RANK3.667836-
DOCK_PRE_RANK0.296284-
DOCK_PRIMARY_POSE_ID14183-
DOCK_PRIMARY_POSE_ID1968-
DOCK_PRIMARY_POSE_ID3986-
DOCK_PRIMARY_POSE_ID13494-
DOCK_PRIMARY_POSE_ID7397-
DOCK_PRIMARY_POSE_ID8059-
DOCK_PRIMARY_POSE_ID11462-
DOCK_PRIMARY_POSE_ID2644-
DOCK_PRIMARY_POSE_ID1281-
DOCK_PRIMARY_POSE_ID9409-
DOCK_PRIMARY_POSE_ID10114-
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_t15-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t04-
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:ARG17;A:HIS241;A:LEU18;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230;A:VAL237-
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_CONTACTSA:ALA284;A:ALA363;A:ARG228;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN125;A:ASP127;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:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2[nH]1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1nc2ccccc2[nH]1)=NN=Cc1ccccc1-
DOCK_SCORE-24.301500-
DOCK_SCORE-27.725000-
DOCK_SCORE-24.115000-
DOCK_SCORE-26.483200-
DOCK_SCORE-17.534300-
DOCK_SCORE-20.509000-
DOCK_SCORE-24.958400-
DOCK_SCORE-20.781100-
DOCK_SCORE-26.348300-
DOCK_SCORE-23.318900-
DOCK_SCORE-24.739000-
DOCK_SCORE_INTER-25.591000-
DOCK_SCORE_INTER-23.989800-
DOCK_SCORE_INTER-27.085500-
DOCK_SCORE_INTER-25.646300-
DOCK_SCORE_INTER-28.032400-
DOCK_SCORE_INTER-27.040600-
DOCK_SCORE_INTER-23.089200-
DOCK_SCORE_INTER-27.552400-
DOCK_SCORE_INTER-26.795000-
DOCK_SCORE_INTER-23.052000-
DOCK_SCORE_INTER-25.130000-
DOCK_SCORE_INTER_KCAL-5.505878-
DOCK_SCORE_INTER_KCAL-6.580781-
DOCK_SCORE_INTER_KCAL-5.514763-
DOCK_SCORE_INTER_KCAL-6.469263-
DOCK_SCORE_INTER_KCAL-6.002200-
DOCK_SCORE_INTER_KCAL-6.112308-
DOCK_SCORE_INTER_KCAL-5.729868-
DOCK_SCORE_INTER_KCAL-6.399879-
DOCK_SCORE_INTER_KCAL-6.695427-
DOCK_SCORE_INTER_KCAL-6.125516-
DOCK_SCORE_INTER_KCAL-6.458539-
DOCK_SCORE_INTER_NORM-1.025850-
DOCK_SCORE_INTER_NORM-0.959593-
DOCK_SCORE_INTER_NORM-1.083420-
DOCK_SCORE_INTER_NORM-1.023640-
DOCK_SCORE_INTER_NORM-1.121300-
DOCK_SCORE_INTER_NORM-0.922081-
DOCK_SCORE_INTER_NORM-1.071800-
DOCK_SCORE_INTER_NORM-1.081620-
DOCK_SCORE_INTER_NORM-1.102100-
DOCK_SCORE_INTER_NORM-1.005200-
DOCK_SCORE_INTER_NORM-0.923569-
DOCK_SCORE_INTRA0.557341-
DOCK_SCORE_INTRA2.346540-
DOCK_SCORE_INTRA3.250900-
DOCK_SCORE_INTRA5.517710-
DOCK_SCORE_INTRA-2.026380-
DOCK_SCORE_INTRA4.865210-
DOCK_SCORE_INTRA0.446687-
DOCK_SCORE_INTRA0.307402-
DOCK_SCORE_INTRA4.621030-
DOCK_SCORE_INTRA0.670899-
DOCK_SCORE_INTRA0.632569-
DOCK_SCORE_INTRA_KCAL0.073422-
DOCK_SCORE_INTRA_KCAL0.160242-
DOCK_SCORE_INTRA_KCAL0.776464-
DOCK_SCORE_INTRA_KCAL0.133119-
DOCK_SCORE_INTRA_KCAL1.317883-
DOCK_SCORE_INTRA_KCAL0.106689-
DOCK_SCORE_INTRA_KCAL0.560462-
DOCK_SCORE_INTRA_KCAL0.151087-
DOCK_SCORE_INTRA_KCAL-0.483993-
DOCK_SCORE_INTRA_KCAL1.162036-
DOCK_SCORE_INTRA_KCAL1.103715-
DOCK_SCORE_INTRA_NORM0.093862-
DOCK_SCORE_INTRA_NORM0.017868-
DOCK_SCORE_INTRA_NORM0.220708-
DOCK_SCORE_INTRA_NORM0.012296-
DOCK_SCORE_INTRA_NORM0.194608-
DOCK_SCORE_INTRA_NORM0.025303-
DOCK_SCORE_INTRA_NORM0.026836-
DOCK_SCORE_INTRA_NORM0.022294-
DOCK_SCORE_INTRA_NORM0.130036-
DOCK_SCORE_INTRA_NORM-0.081055-
DOCK_SCORE_INTRA_NORM0.184841-
DOCK_SCORE_KCAL-6.622005-
DOCK_SCORE_KCAL-4.898493-
DOCK_SCORE_KCAL-5.759771-
DOCK_SCORE_KCAL-5.569626-
DOCK_SCORE_KCAL-4.187997-
DOCK_SCORE_KCAL-4.963483-
DOCK_SCORE_KCAL-5.908811-
DOCK_SCORE_KCAL-6.293186-
DOCK_SCORE_KCAL-5.804316-
DOCK_SCORE_KCAL-6.325406-
DOCK_SCORE_KCAL-5.961214-
DOCK_SCORE_NORM-1.109000-
DOCK_SCORE_NORM-1.059330-
DOCK_SCORE_NORM-0.831246-
DOCK_SCORE_NORM-0.998337-
DOCK_SCORE_NORM-0.964601-
DOCK_SCORE_NORM-0.820359-
DOCK_SCORE_NORM-0.701373-
DOCK_SCORE_NORM-0.989560-
DOCK_SCORE_NORM-0.932757-
DOCK_SCORE_NORM-1.053930-
DOCK_SCORE_NORM-0.972061-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.000580-
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_NORM0.040023-
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_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
DOCK_SOURCE_FORMULAC17H16N4O3S-
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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
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_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_LOGP2.226900-
DOCK_SOURCE_LOGP3.067200-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_MW356.407000-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
DOCK_SOURCE_NAMEZ56821211-
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_TPSA103.230000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA103.230000-
DOCK_SOURCE_TPSA103.230000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA103.230000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA99.740000-
DOCK_SOURCE_TPSA99.740000-
DOCK_STRAIN_DELTA22.744479-
DOCK_STRAIN_DELTA29.770308-
DOCK_STRAIN_DELTA26.317917-
DOCK_STRAIN_DELTA35.435775-
DOCK_STRAIN_DELTA23.698716-
DOCK_STRAIN_DELTA24.828688-
DOCK_STRAIN_DELTA20.436332-
DOCK_STRAIN_DELTA27.076437-
DOCK_STRAIN_DELTA28.637420-
DOCK_STRAIN_DELTA32.286031-
DOCK_STRAIN_DELTA31.570682-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT21-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT06-
DOCK_TARGETT17-
DOCK_TARGETT04-
DOCK_TARGETT20-
DOCK_TARGETT03-
DOCK_TARGETT02-
EXACT_MASS356.094311372Da
FORMULAC17H16N4O3S-
HBA6-
HBD3-
LOGP2.226900000000001-
MOL_WEIGHT356.4070000000001g/mol
QED_SCORE0.2817036490032767-
ROTATABLE_BONDS5-
TPSA99.74000000000002A^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
T03 T03 selection_import_t03 1
native pose available
 0.3306519453204769 -26.4832 14 0.70 - Best pose
T04 T04 selection_import_t04 1
native pose available
 0.36934626421649913 -20.7811 10 0.53 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.3731963767257122 -24.115 14 0.67 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.6316030669638548 -24.3015 13 0.72 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.8963284840180428 -17.5343 7 0.58 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.445716149633084 -24.9584 15 0.71 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.904649738910798 -24.739 13 0.93 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.926952741865505 -20.509 9 0.69 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.336867848722131 -23.3189 6 0.75 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.6933906595283736 -26.3483 13 0.81 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.8658657511488674 -27.725 8 0.53 - Best 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
613 0.3306519453204769 -1.08162 -26.4832 3 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 26.3 Open 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
611 0.36934626421649913 -1.02585 -20.7811 11 12 10 0.53 0.33 0.20 0.40 - no geometry warning; 7 clashes; 3 protein contact clashes; 7 cofactor-context clashes; high strain Δ 35.4 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
600 0.3731963767257122 -0.923569 -24.115 1 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 23.7 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
623 1.6316030669638548 -1.1021 -24.3015 6 20 13 0.72 0.60 0.60 0.75 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.8 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
619 1.8963284840180428 -0.922081 -17.5343 5 17 7 0.58 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.3 Open pose
T02 — T02 1 poses · report selection_import_t02
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
603 2.445716149633084 -1.02364 -24.9584 5 15 15 0.71 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 29.8 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
625 2.904649738910798 -1.08342 -24.739 13 17 13 0.93 0.58 0.67 0.75 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.6 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
628 2.926952741865505 -1.0052 -20.509 6 16 9 0.69 - - - - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 28.6 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
615 3.336867848722131 -0.959593 -23.3189 11 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.7 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
607 3.6933906595283736 -1.0718 -26.3483 8 13 13 0.81 0.50 0.50 0.50 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 20.4 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
601 3.8658657511488674 -1.1213 -27.725 10 12 8 0.53 0.17 0.40 0.40 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 27.1 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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