FAIRMol

Z19456024

ID 1319

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

SMILES: Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1

Formula: C22H18N4O4S2 | MW: 466.5440000000002

LogP: 4.703720000000003 | TPSA: 99.37000000000002

HBA/HBD: 9/1 | RotB: 7

InChIKey: ZMCGCOHQGQCNTL-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Aryl ether ×2 Sulfide Ether ×2 Acetal

Ring system

Benzene ×2 Thiazole Benzodioxole Oxadiazole 1,3,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.872065-
DOCK_BASE_INTER_RANK-0.993530-
DOCK_BASE_INTER_RANK-0.830155-
DOCK_BASE_INTER_RANK-0.763464-
DOCK_BASE_INTER_RANK-0.930947-
DOCK_BASE_INTER_RANK-0.917740-
DOCK_BASE_INTER_RANK-0.709560-
DOCK_BASE_INTER_RANK-0.690298-
DOCK_BASE_INTER_RANK-0.765818-
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_COUNT12.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.653752-
DOCK_FINAL_RANK0.833261-
DOCK_FINAL_RANK2.852686-
DOCK_FINAL_RANK0.943079-
DOCK_FINAL_RANK2.579274-
DOCK_FINAL_RANK2.610806-
DOCK_FINAL_RANK2.741838-
DOCK_FINAL_RANK3.980799-
DOCK_FINAL_RANK3.187959-
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:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
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:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_OVERLAP0.675642-
DOCK_MAX_CLASH_OVERLAP0.641563-
DOCK_MAX_CLASH_OVERLAP0.641554-
DOCK_MAX_CLASH_OVERLAP0.641569-
DOCK_MAX_CLASH_OVERLAP0.641604-
DOCK_MAX_CLASH_OVERLAP0.641627-
DOCK_MAX_CLASH_OVERLAP0.641491-
DOCK_MAX_CLASH_OVERLAP0.641516-
DOCK_MAX_CLASH_OVERLAP0.641552-
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_RANK2.621720-
DOCK_PRE_RANK0.805171-
DOCK_PRE_RANK2.825672-
DOCK_PRE_RANK0.915111-
DOCK_PRE_RANK2.553352-
DOCK_PRE_RANK2.578150-
DOCK_PRE_RANK2.709764-
DOCK_PRE_RANK3.950923-
DOCK_PRE_RANK3.163495-
DOCK_PRIMARY_POSE_ID1858-
DOCK_PRIMARY_POSE_ID5222-
DOCK_PRIMARY_POSE_ID6572-
DOCK_PRIMARY_POSE_ID7262-
DOCK_PRIMARY_POSE_ID7921-
DOCK_PRIMARY_POSE_ID8612-
DOCK_PRIMARY_POSE_ID10702-
DOCK_PRIMARY_POSE_ID12037-
DOCK_PRIMARY_POSE_ID14053-
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_t03-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:VAL30;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS114;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:PHE189;A:PHE190;A:PHE74;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1)Nc1ccccc1-
DOCK_SCORE-27.813100-
DOCK_SCORE-31.318300-
DOCK_SCORE-26.745900-
DOCK_SCORE-24.179300-
DOCK_SCORE-30.907600-
DOCK_SCORE-24.025500-
DOCK_SCORE-24.207000-
DOCK_SCORE-20.919300-
DOCK_SCORE-26.754200-
DOCK_SCORE_INTER-27.906100-
DOCK_SCORE_INTER-31.793000-
DOCK_SCORE_INTER-26.565000-
DOCK_SCORE_INTER-24.430800-
DOCK_SCORE_INTER-29.790300-
DOCK_SCORE_INTER-29.367700-
DOCK_SCORE_INTER-22.705900-
DOCK_SCORE_INTER-22.089500-
DOCK_SCORE_INTER-24.506200-
DOCK_SCORE_INTER_KCAL-6.665260-
DOCK_SCORE_INTER_KCAL-7.593631-
DOCK_SCORE_INTER_KCAL-6.344944-
DOCK_SCORE_INTER_KCAL-5.835199-
DOCK_SCORE_INTER_KCAL-7.115294-
DOCK_SCORE_INTER_KCAL-7.014358-
DOCK_SCORE_INTER_KCAL-5.423213-
DOCK_SCORE_INTER_KCAL-5.275989-
DOCK_SCORE_INTER_KCAL-5.853208-
DOCK_SCORE_INTER_NORM-0.872065-
DOCK_SCORE_INTER_NORM-0.993530-
DOCK_SCORE_INTER_NORM-0.830155-
DOCK_SCORE_INTER_NORM-0.763464-
DOCK_SCORE_INTER_NORM-0.930947-
DOCK_SCORE_INTER_NORM-0.917740-
DOCK_SCORE_INTER_NORM-0.709560-
DOCK_SCORE_INTER_NORM-0.690298-
DOCK_SCORE_INTER_NORM-0.765818-
DOCK_SCORE_INTRA0.093030-
DOCK_SCORE_INTRA0.474646-
DOCK_SCORE_INTRA-0.180950-
DOCK_SCORE_INTRA0.251511-
DOCK_SCORE_INTRA-1.117320-
DOCK_SCORE_INTRA5.342170-
DOCK_SCORE_INTRA-1.504250-
DOCK_SCORE_INTRA1.170230-
DOCK_SCORE_INTRA-2.248030-
DOCK_SCORE_INTRA_KCAL0.022220-
DOCK_SCORE_INTRA_KCAL0.113367-
DOCK_SCORE_INTRA_KCAL-0.043219-
DOCK_SCORE_INTRA_KCAL0.060072-
DOCK_SCORE_INTRA_KCAL-0.266867-
DOCK_SCORE_INTRA_KCAL1.275956-
DOCK_SCORE_INTRA_KCAL-0.359284-
DOCK_SCORE_INTRA_KCAL0.279505-
DOCK_SCORE_INTRA_KCAL-0.536933-
DOCK_SCORE_INTRA_NORM0.002907-
DOCK_SCORE_INTRA_NORM0.014833-
DOCK_SCORE_INTRA_NORM-0.005655-
DOCK_SCORE_INTRA_NORM0.007860-
DOCK_SCORE_INTRA_NORM-0.034916-
DOCK_SCORE_INTRA_NORM0.166943-
DOCK_SCORE_INTRA_NORM-0.047008-
DOCK_SCORE_INTRA_NORM0.036570-
DOCK_SCORE_INTRA_NORM-0.070251-
DOCK_SCORE_KCAL-6.643048-
DOCK_SCORE_KCAL-7.480251-
DOCK_SCORE_KCAL-6.388151-
DOCK_SCORE_KCAL-5.775129-
DOCK_SCORE_KCAL-7.382157-
DOCK_SCORE_KCAL-5.738395-
DOCK_SCORE_KCAL-5.781745-
DOCK_SCORE_KCAL-4.996491-
DOCK_SCORE_KCAL-6.390134-
DOCK_SCORE_NORM-0.869158-
DOCK_SCORE_NORM-0.978697-
DOCK_SCORE_NORM-0.835809-
DOCK_SCORE_NORM-0.755604-
DOCK_SCORE_NORM-0.965863-
DOCK_SCORE_NORM-0.750797-
DOCK_SCORE_NORM-0.756468-
DOCK_SCORE_NORM-0.653729-
DOCK_SCORE_NORM-0.836069-
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_RESTR0.003184-
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_NORM0.000100-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_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_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_FORMULAC22H18N4O4S2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
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_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_LOGP4.703720-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_MW466.544000-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_NAMEZ19456024-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA99.370000-
DOCK_SOURCE_TPSA99.370000-
DOCK_SOURCE_TPSA99.370000-
DOCK_SOURCE_TPSA99.370000-
DOCK_SOURCE_TPSA99.370000-
DOCK_SOURCE_TPSA99.370000-
DOCK_SOURCE_TPSA99.370000-
DOCK_SOURCE_TPSA99.370000-
DOCK_SOURCE_TPSA99.370000-
DOCK_STRAIN_DELTA24.867786-
DOCK_STRAIN_DELTA22.253103-
DOCK_STRAIN_DELTA21.497242-
DOCK_STRAIN_DELTA22.168639-
DOCK_STRAIN_DELTA20.707770-
DOCK_STRAIN_DELTA25.261990-
DOCK_STRAIN_DELTA24.894436-
DOCK_STRAIN_DELTA23.466246-
DOCK_STRAIN_DELTA19.615039-
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_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS466.07694705599994Da
FORMULAC22H18N4O4S2-
HBA9-
HBD1-
LOGP4.703720000000003-
MOL_WEIGHT466.5440000000002g/mol
QED_SCORE0.3912812084983515-
ROTATABLE_BONDS7-
TPSA99.37000000000002A^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
T08 T08 selection_import_t08 1
native pose available
 0.833260595904217 -31.3183 10 0.53 - Best pose
T11 T11 selection_import_t11 1
native pose available
 0.9430789113896668 -24.1793 12 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.5792744908747576 -30.9076 12 0.75 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.61080621143186 -24.0255 12 0.63 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.6537518010083168 -27.8131 12 0.60 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.741837643516047 -24.207 6 0.50 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.8526863726121 -26.7459 13 0.76 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.187958920184594 -26.7542 11 0.79 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.9807987113699346 -20.9193 9 0.69 - Best 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
481 0.833260595904217 -0.99353 -31.3183 8 13 10 0.53 0.17 0.20 0.60 - no geometry warning; 8 clashes; 6 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 22.3 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
488 0.9430789113896668 -0.763464 -24.1793 3 16 12 0.67 0.20 0.40 0.50 - no geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 22.2 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
469 2.5792744908747576 -0.930947 -30.9076 7 15 12 0.75 0.50 0.40 0.40 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 20.7 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
482 2.61080621143186 -0.91774 -24.0255 12 19 12 0.63 0.56 0.57 0.57 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 25.3 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
503 2.6537518010083168 -0.872065 -27.8131 5 13 12 0.60 0.29 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.9 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
537 2.741837643516047 -0.70956 -24.207 4 16 6 0.50 - - - - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 24.9 Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
476 2.8526863726121 -0.830155 -26.7459 15 14 13 0.76 0.62 0.55 0.64 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.5 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
495 3.187958920184594 -0.765818 -26.7542 11 14 11 0.79 0.42 0.33 0.38 - no geometry warning; 7 clashes; 2 protein clashes Open pose
T18 — T18 1 poses · report selection_import_t18
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
516 3.9807987113699346 -0.690298 -20.9193 5 14 9 0.69 - - - - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 23.5 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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