FAIRMol

Z49891479

ID 818

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

SMILES: COc1cc(/C=N\Nc2ncnc3sc4c(c23)CCC4)ccc1O

Formula: C17H16N4O2S | MW: 340.4080000000002

LogP: 3.340200000000002 | TPSA: 79.63000000000001

HBA/HBD: 7/2 | RotB: 4

InChIKey: ZEQVPYCTTMNPIL-ZBKNUEDVSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Phenol Aryl ether Imine Ether

Ring system

Benzene Pyrimidine Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.076050-
DOCK_BASE_INTER_RANK-1.197360-
DOCK_BASE_INTER_RANK-1.063850-
DOCK_BASE_INTER_RANK-0.948948-
DOCK_BASE_INTER_RANK-0.963412-
DOCK_BASE_INTER_RANK-0.998650-
DOCK_BASE_INTER_RANK-1.317200-
DOCK_BASE_INTER_RANK-1.016190-
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_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.654976-
DOCK_FINAL_RANK3.633375-
DOCK_FINAL_RANK2.062662-
DOCK_FINAL_RANK1.822199-
DOCK_FINAL_RANK2.869693-
DOCK_FINAL_RANK1.393552-
DOCK_FINAL_RANK2.265113-
DOCK_FINAL_RANK0.983418-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
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:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
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:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_MAX_CLASH_OVERLAP0.693118-
DOCK_MAX_CLASH_OVERLAP0.693143-
DOCK_MAX_CLASH_OVERLAP0.695401-
DOCK_MAX_CLASH_OVERLAP0.695367-
DOCK_MAX_CLASH_OVERLAP0.693186-
DOCK_MAX_CLASH_OVERLAP0.693109-
DOCK_MAX_CLASH_OVERLAP0.692102-
DOCK_MAX_CLASH_OVERLAP0.695843-
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_RANK1.626812-
DOCK_PRE_RANK3.599898-
DOCK_PRE_RANK2.032388-
DOCK_PRE_RANK1.786735-
DOCK_PRE_RANK2.826532-
DOCK_PRE_RANK1.360452-
DOCK_PRE_RANK2.232833-
DOCK_PRE_RANK0.954252-
DOCK_PRIMARY_POSE_ID1172-
DOCK_PRIMARY_POSE_ID3116-
DOCK_PRIMARY_POSE_ID6528-
DOCK_PRIMARY_POSE_ID9258-
DOCK_PRIMARY_POSE_ID10680-
DOCK_PRIMARY_POSE_ID11332-
DOCK_PRIMARY_POSE_ID12616-
DOCK_PRIMARY_POSE_ID14017-
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_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER227;A:TYR194;A:VAL230;D:ARG287-
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:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:LEU227;A:MET333;A:PHE198;A:PHE230;A:TYR221-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCORE-28.439800-
DOCK_SCORE-29.655900-
DOCK_SCORE-22.082700-
DOCK_SCORE-19.420800-
DOCK_SCORE-19.431700-
DOCK_SCORE-20.704300-
DOCK_SCORE-31.135200-
DOCK_SCORE-22.820600-
DOCK_SCORE_INTER-25.825300-
DOCK_SCORE_INTER-28.736600-
DOCK_SCORE_INTER-25.532300-
DOCK_SCORE_INTER-22.774800-
DOCK_SCORE_INTER-23.121900-
DOCK_SCORE_INTER-23.967600-
DOCK_SCORE_INTER-31.612800-
DOCK_SCORE_INTER-24.388600-
DOCK_SCORE_INTER_KCAL-6.168270-
DOCK_SCORE_INTER_KCAL-6.863622-
DOCK_SCORE_INTER_KCAL-6.098288-
DOCK_SCORE_INTER_KCAL-5.439670-
DOCK_SCORE_INTER_KCAL-5.522573-
DOCK_SCORE_INTER_KCAL-5.724565-
DOCK_SCORE_INTER_KCAL-7.550591-
DOCK_SCORE_INTER_KCAL-5.825120-
DOCK_SCORE_INTER_NORM-1.076050-
DOCK_SCORE_INTER_NORM-1.197360-
DOCK_SCORE_INTER_NORM-1.063850-
DOCK_SCORE_INTER_NORM-0.948948-
DOCK_SCORE_INTER_NORM-0.963412-
DOCK_SCORE_INTER_NORM-0.998650-
DOCK_SCORE_INTER_NORM-1.317200-
DOCK_SCORE_INTER_NORM-1.016190-
DOCK_SCORE_INTRA-2.614550-
DOCK_SCORE_INTRA-0.919314-
DOCK_SCORE_INTRA3.449600-
DOCK_SCORE_INTRA3.353940-
DOCK_SCORE_INTRA3.690220-
DOCK_SCORE_INTRA3.263290-
DOCK_SCORE_INTRA0.477628-
DOCK_SCORE_INTRA1.568030-
DOCK_SCORE_INTRA_KCAL-0.624475-
DOCK_SCORE_INTRA_KCAL-0.219574-
DOCK_SCORE_INTRA_KCAL0.823923-
DOCK_SCORE_INTRA_KCAL0.801075-
DOCK_SCORE_INTRA_KCAL0.881394-
DOCK_SCORE_INTRA_KCAL0.779424-
DOCK_SCORE_INTRA_KCAL0.114080-
DOCK_SCORE_INTRA_KCAL0.374518-
DOCK_SCORE_INTRA_NORM-0.108940-
DOCK_SCORE_INTRA_NORM-0.038305-
DOCK_SCORE_INTRA_NORM0.143733-
DOCK_SCORE_INTRA_NORM0.139748-
DOCK_SCORE_INTRA_NORM0.153759-
DOCK_SCORE_INTRA_NORM0.135970-
DOCK_SCORE_INTRA_NORM0.019901-
DOCK_SCORE_INTRA_NORM0.065335-
DOCK_SCORE_KCAL-6.792732-
DOCK_SCORE_KCAL-7.083193-
DOCK_SCORE_KCAL-5.274365-
DOCK_SCORE_KCAL-4.638580-
DOCK_SCORE_KCAL-4.641184-
DOCK_SCORE_KCAL-4.945139-
DOCK_SCORE_KCAL-7.436518-
DOCK_SCORE_KCAL-5.450609-
DOCK_SCORE_NORM-1.184990-
DOCK_SCORE_NORM-1.235660-
DOCK_SCORE_NORM-0.920113-
DOCK_SCORE_NORM-0.809200-
DOCK_SCORE_NORM-0.809653-
DOCK_SCORE_NORM-0.862679-
DOCK_SCORE_NORM-1.297300-
DOCK_SCORE_NORM-0.950858-
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_NORM0.000000-
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_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_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_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
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_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_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_STRAIN_DELTA22.304897-
DOCK_STRAIN_DELTA25.772544-
DOCK_STRAIN_DELTA23.730233-
DOCK_STRAIN_DELTA26.977048-
DOCK_STRAIN_DELTA31.290779-
DOCK_STRAIN_DELTA25.538942-
DOCK_STRAIN_DELTA25.025041-
DOCK_STRAIN_DELTA22.990393-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS340.09939675199996Da
FORMULAC17H16N4O2S-
HBA7-
HBD2-
LOGP3.340200000000002-
MOL_WEIGHT340.4080000000002g/mol
QED_SCORE0.5623592647092172-
ROTATABLE_BONDS4-
TPSA79.63000000000001A^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
T21 T21 selection_import_t21 1
native pose available
 0.9834178066983842 -22.8206 11 0.79 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.3935518030020047 -20.7043 4 0.33 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.654975662962992 -28.4398 11 0.52 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.8221991932961779 -19.4208 8 0.53 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.0626620653116463 -22.0827 13 0.76 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.2651134184818567 -31.1352 8 0.30 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.8696934123764937 -19.4317 5 0.42 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.633375166152976 -29.6559 12 0.71 - Best 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
459 0.9834178066983842 -1.01619 -22.8206 8 15 11 0.79 0.42 0.44 0.50 - no geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 23.0 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
489 1.3935518030020047 -0.99865 -20.7043 3 12 4 0.33 0.00 0.00 0.00 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 25.5 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
494 1.654975662962992 -1.07605 -28.4398 4 15 11 0.52 0.00 0.20 0.20 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 22.3 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
450 1.8221991932961779 -0.948948 -19.4208 7 12 8 0.53 0.17 0.40 0.60 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 27.0 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
432 2.0626620653116463 -1.06385 -22.0827 10 14 13 0.76 0.38 0.27 0.45 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 23.7 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
415 2.2651134184818567 -1.3172 -31.1352 5 15 8 0.30 0.00 0.00 0.00 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.0 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
515 2.8696934123764937 -0.963412 -19.4317 4 10 5 0.42 - - - - no geometry warning; 7 clashes; 2 protein clashes; high strain Δ 31.3 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
406 3.633375166152976 -1.19736 -29.6559 6 14 12 0.71 0.29 0.33 0.40 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 25.8 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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