FAIRMol

Z14342059

ID 10

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

SMILES: O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12

Formula: C24H17N5OS3 | MW: 487.6350000000002

LogP: 5.569800000000003 | TPSA: 65.08

HBA/HBD: 7/- | RotB: 6

InChIKey: JOXOOTKMEMJWMA-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×5 H-bond acceptor O Gatekeeper aromatic ×2

Functional group

Sulfide

Ring system

Benzene ×2 Pyrimidine Thiophene Benzothiazole Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.743852-
DOCK_BASE_INTER_RANK-1.066400-
DOCK_BASE_INTER_RANK-0.716776-
DOCK_BASE_INTER_RANK-0.808344-
DOCK_BASE_INTER_RANK-0.911895-
DOCK_BASE_INTER_RANK-0.794756-
DOCK_BASE_INTER_RANK-0.968638-
DOCK_BASE_INTER_RANK-0.748881-
DOCK_BASE_INTER_RANK-0.916895-
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_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK2.342976-
DOCK_FINAL_RANK3.860076-
DOCK_FINAL_RANK0.774399-
DOCK_FINAL_RANK1.684180-
DOCK_FINAL_RANK2.461459-
DOCK_FINAL_RANK1.847675-
DOCK_FINAL_RANK3.908764-
DOCK_FINAL_RANK0.689964-
DOCK_FINAL_RANK0.256929-
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:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
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:PRO881-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR541-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLN4391-
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:SER141-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.696430-
DOCK_MAX_CLASH_OVERLAP0.696374-
DOCK_MAX_CLASH_OVERLAP0.696417-
DOCK_MAX_CLASH_OVERLAP0.696423-
DOCK_MAX_CLASH_OVERLAP0.696438-
DOCK_MAX_CLASH_OVERLAP0.696409-
DOCK_MAX_CLASH_OVERLAP0.696442-
DOCK_MAX_CLASH_OVERLAP0.696421-
DOCK_MAX_CLASH_OVERLAP0.696386-
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_RANK0.232918-
DOCK_PRE_RANK0.757111-
DOCK_PRE_RANK3.882820-
DOCK_PRE_RANK2.425669-
DOCK_PRE_RANK2.316387-
DOCK_PRE_RANK3.814917-
DOCK_PRE_RANK1.655639-
DOCK_PRE_RANK0.666049-
DOCK_PRE_RANK1.829677-
DOCK_PRIMARY_POSE_ID1935-
DOCK_PRIMARY_POSE_ID585-
DOCK_PRIMARY_POSE_ID10089-
DOCK_PRIMARY_POSE_ID10752-
DOCK_PRIMARY_POSE_ID12767-
DOCK_PRIMARY_POSE_ID14826-
DOCK_PRIMARY_POSE_ID5988-
DOCK_PRIMARY_POSE_ID14151-
DOCK_PRIMARY_POSE_ID3269-
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_t19-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSB:ARG97;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR54;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ARG74;A:ASN91;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLN439;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER227;A:TYR194;A:TYR283;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
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:THR54;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCAFFOLDO=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12-
DOCK_SCORE-18.816600-
DOCK_SCORE-22.086900-
DOCK_SCORE-22.375500-
DOCK_SCORE-21.739400-
DOCK_SCORE-14.680900-
DOCK_SCORE-31.606600-
DOCK_SCORE-28.078100-
DOCK_SCORE-21.156300-
DOCK_SCORE-24.831100-
DOCK_SCORE_INTER-24.713100-
DOCK_SCORE_INTER-31.965000-
DOCK_SCORE_INTER-35.191200-
DOCK_SCORE_INTER-23.653600-
DOCK_SCORE_INTER-26.675400-
DOCK_SCORE_INTER-26.226900-
DOCK_SCORE_INTER-30.092600-
DOCK_SCORE_INTER-30.257500-
DOCK_SCORE_INTER-24.547100-
DOCK_SCORE_INTER_KCAL-5.862977-
DOCK_SCORE_INTER_KCAL-7.226883-
DOCK_SCORE_INTER_KCAL-5.649568-
DOCK_SCORE_INTER_KCAL-5.902625-
DOCK_SCORE_INTER_KCAL-7.634712-
DOCK_SCORE_INTER_KCAL-8.405277-
DOCK_SCORE_INTER_KCAL-6.371313-
DOCK_SCORE_INTER_KCAL-6.264190-
DOCK_SCORE_INTER_KCAL-7.187497-
DOCK_SCORE_INTER_NORM-0.743852-
DOCK_SCORE_INTER_NORM-0.748881-
DOCK_SCORE_INTER_NORM-0.716776-
DOCK_SCORE_INTER_NORM-1.066400-
DOCK_SCORE_INTER_NORM-0.911895-
DOCK_SCORE_INTER_NORM-0.794756-
DOCK_SCORE_INTER_NORM-0.808344-
DOCK_SCORE_INTER_NORM-0.916895-
DOCK_SCORE_INTER_NORM-0.968638-
DOCK_SCORE_INTRA10.030400-
DOCK_SCORE_INTRA4.935930-
DOCK_SCORE_INTRA8.170650-
DOCK_SCORE_INTRA3.390770-
DOCK_SCORE_INTRA5.261430-
DOCK_SCORE_INTRA3.886930-
DOCK_SCORE_INTRA3.584680-
DOCK_SCORE_INTRA4.837030-
DOCK_SCORE_INTRA3.851470-
DOCK_SCORE_INTRA_KCAL1.256672-
DOCK_SCORE_INTRA_KCAL1.155305-
DOCK_SCORE_INTRA_KCAL2.395721-
DOCK_SCORE_INTRA_KCAL1.951527-
DOCK_SCORE_INTRA_KCAL0.928378-
DOCK_SCORE_INTRA_KCAL1.178927-
DOCK_SCORE_INTRA_KCAL0.919908-
DOCK_SCORE_INTRA_KCAL0.856186-
DOCK_SCORE_INTRA_KCAL0.809872-
DOCK_SCORE_INTRA_NORM0.117786-
DOCK_SCORE_INTRA_NORM0.149574-
DOCK_SCORE_INTRA_NORM0.146577-
DOCK_SCORE_INTRA_NORM0.247595-
DOCK_SCORE_INTRA_NORM0.303951-
DOCK_SCORE_INTRA_NORM0.108627-
DOCK_SCORE_INTRA_NORM0.159437-
DOCK_SCORE_INTRA_NORM0.102750-
DOCK_SCORE_INTRA_NORM0.116711-
DOCK_SCORE_KCAL-5.275368-
DOCK_SCORE_KCAL-5.053098-
DOCK_SCORE_KCAL-6.706342-
DOCK_SCORE_KCAL-5.192369-
DOCK_SCORE_KCAL-5.930809-
DOCK_SCORE_KCAL-4.494270-
DOCK_SCORE_KCAL-3.506474-
DOCK_SCORE_KCAL-7.549110-
DOCK_SCORE_KCAL-5.344299-
DOCK_SCORE_NORM-0.678044-
DOCK_SCORE_NORM-0.570199-
DOCK_SCORE_NORM-0.641101-
DOCK_SCORE_NORM-0.957774-
DOCK_SCORE_NORM-0.850852-
DOCK_SCORE_NORM-0.444875-
DOCK_SCORE_NORM-0.752458-
DOCK_SCORE_NORM-0.669299-
DOCK_SCORE_NORM-0.658771-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.001829-
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_NORM0.000055-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H17N5OS3-
DOCK_SOURCE_FORMULAC24H17N5OS3-
DOCK_SOURCE_FORMULAC24H17N5OS3-
DOCK_SOURCE_FORMULAC24H17N5OS3-
DOCK_SOURCE_FORMULAC24H17N5OS3-
DOCK_SOURCE_FORMULAC24H17N5OS3-
DOCK_SOURCE_FORMULAC24H17N5OS3-
DOCK_SOURCE_FORMULAC24H17N5OS3-
DOCK_SOURCE_FORMULAC24H17N5OS3-
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_HBA7.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_LOGP5.569800-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_MW487.635000-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_NAMEZ14342059-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_STRAIN_DELTA27.170166-
DOCK_STRAIN_DELTA19.266243-
DOCK_STRAIN_DELTA21.192826-
DOCK_STRAIN_DELTA32.336520-
DOCK_STRAIN_DELTA14.087685-
DOCK_STRAIN_DELTA22.565339-
DOCK_STRAIN_DELTA19.191409-
DOCK_STRAIN_DELTA20.723472-
DOCK_STRAIN_DELTA13.389398-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT19-
DOCK_TARGETT05-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT21-
DOCK_TARGETT01-
DOCK_TARGETT22-
DOCK_TARGETT09-
DOCK_TARGETT03-
EXACT_MASS487.05952316400004Da
FORMULAC24H17N5OS3-
HBA7-
HBD0-
LOGP5.569800000000003-
MOL_WEIGHT487.6350000000002g/mol
QED_SCORE0.287472720026762-
ROTATABLE_BONDS6-
TPSA65.08A^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
T01 T01 selection_import_t01 1
native pose available
 0.2569287082877208 -22.3755 14 0.67 - Best pose
T03 T03 selection_import_t03 1
native pose available
 0.6899638235943697 -24.8311 12 0.60 - Best pose
T09 T09 selection_import_t09 1
native pose available
 0.774398796580156 -21.7394 9 0.43 - Best pose
T16 T16 selection_import_t16 1
native pose available
 1.684180210553361 -14.6809 8 0.67 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.8476754197172935 -31.6066 8 0.30 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.3429760084794173 -21.1563 11 0.79 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.4614585551832606 -18.8166 11 0.85 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.860075508321798 -22.0869 11 0.65 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.908763500807694 -28.0781 17 0.81 - Best 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
585 0.2569287082877208 -0.794756 -22.3755 0 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 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
580 0.6899638235943697 -0.911895 -24.8311 2 13 12 0.60 0.14 0.20 0.20 - no geometry warning; 9 clashes; 3 protein contact clashes Open 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
570 0.774398796580156 -0.808344 -21.7394 3 11 9 0.43 0.29 0.17 0.17 - no geometry warning; 9 clashes; 3 protein contact clashes 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
587 1.684180210553361 -0.748881 -14.6809 3 15 8 0.67 - - - - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.6 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
566 1.8476754197172935 -1.0664 -31.6066 4 23 8 0.30 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash 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
593 2.3429760084794173 -0.743852 -21.1563 12 14 11 0.79 0.33 0.22 0.25 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 21.2 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
603 2.4614585551832606 -0.716776 -18.8166 4 15 11 0.85 - - - - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.2 Open pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
559 3.860075508321798 -0.916895 -22.0869 8 13 11 0.65 0.14 0.17 0.40 - no geometry warning; 12 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 32.3 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
588 3.908763500807694 -0.968638 -28.0781 9 22 17 0.81 0.33 0.36 0.36 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 20.7 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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