FAIRMol

Z49719002

ID 1726

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

SMILES: Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O

Formula: C11H9ClN4O3 | MW: 280.671

LogP: 1.6927999999999999 | TPSA: 110.86

HBA/HBD: 7/4 | RotB: 3

InChIKey: PJTJMBGVLYBKCZ-WLRTZDKTSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Chlorine Imine

Ring system

Benzene Pyridazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.648950-
DOCK_BASE_INTER_RANK-1.965670-
DOCK_BASE_INTER_RANK-2.273020-
DOCK_BASE_INTER_RANK-1.926220-
DOCK_BASE_INTER_RANK-1.556870-
DOCK_BASE_INTER_RANK-1.669060-
DOCK_BASE_INTER_RANK-1.529520-
DOCK_BASE_INTER_RANK-1.279970-
DOCK_BASE_INTER_RANK-1.132580-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK0.790105-
DOCK_FINAL_RANK2.834876-
DOCK_FINAL_RANK-1.211772-
DOCK_FINAL_RANK-0.461727-
DOCK_FINAL_RANK3.597283-
DOCK_FINAL_RANK3.364566-
DOCK_FINAL_RANK3.965506-
DOCK_FINAL_RANK1.919784-
DOCK_FINAL_RANK2.938360-
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:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1951-
DOCK_IFP::A:THR2411-
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:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.653588-
DOCK_MAX_CLASH_OVERLAP0.685413-
DOCK_MAX_CLASH_OVERLAP0.685413-
DOCK_MAX_CLASH_OVERLAP0.685446-
DOCK_MAX_CLASH_OVERLAP0.653555-
DOCK_MAX_CLASH_OVERLAP0.685410-
DOCK_MAX_CLASH_OVERLAP0.654002-
DOCK_MAX_CLASH_OVERLAP0.685428-
DOCK_MAX_CLASH_OVERLAP0.685038-
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_RANK0.761733-
DOCK_PRE_RANK2.751532-
DOCK_PRE_RANK-1.252467-
DOCK_PRE_RANK-0.499490-
DOCK_PRE_RANK3.574338-
DOCK_PRE_RANK3.324192-
DOCK_PRE_RANK3.933989-
DOCK_PRE_RANK1.868613-
DOCK_PRE_RANK2.887696-
DOCK_PRIMARY_POSE_ID2586-
DOCK_PRIMARY_POSE_ID3249-
DOCK_PRIMARY_POSE_ID4599-
DOCK_PRIMARY_POSE_ID5284-
DOCK_PRIMARY_POSE_ID6640-
DOCK_PRIMARY_POSE_ID7994-
DOCK_PRIMARY_POSE_ID9354-
DOCK_PRIMARY_POSE_ID10739-
DOCK_PRIMARY_POSE_ID12095-
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_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:THR195;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:SER95;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:SER95;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCORE-25.090600-
DOCK_SCORE-32.648900-
DOCK_SCORE-41.250500-
DOCK_SCORE-35.179300-
DOCK_SCORE-25.543200-
DOCK_SCORE-29.255100-
DOCK_SCORE-21.670600-
DOCK_SCORE-22.024200-
DOCK_SCORE-19.697900-
DOCK_SCORE_INTER-31.330100-
DOCK_SCORE_INTER-37.347600-
DOCK_SCORE_INTER-43.187400-
DOCK_SCORE_INTER-36.598200-
DOCK_SCORE_INTER-29.580600-
DOCK_SCORE_INTER-31.712100-
DOCK_SCORE_INTER-29.060800-
DOCK_SCORE_INTER-24.319500-
DOCK_SCORE_INTER-21.518900-
DOCK_SCORE_INTER_KCAL-7.483069-
DOCK_SCORE_INTER_KCAL-8.920325-
DOCK_SCORE_INTER_KCAL-10.315138-
DOCK_SCORE_INTER_KCAL-8.741334-
DOCK_SCORE_INTER_KCAL-7.065208-
DOCK_SCORE_INTER_KCAL-7.574308-
DOCK_SCORE_INTER_KCAL-6.941056-
DOCK_SCORE_INTER_KCAL-5.808615-
DOCK_SCORE_INTER_KCAL-5.139703-
DOCK_SCORE_INTER_NORM-1.648950-
DOCK_SCORE_INTER_NORM-1.965670-
DOCK_SCORE_INTER_NORM-2.273020-
DOCK_SCORE_INTER_NORM-1.926220-
DOCK_SCORE_INTER_NORM-1.556870-
DOCK_SCORE_INTER_NORM-1.669060-
DOCK_SCORE_INTER_NORM-1.529520-
DOCK_SCORE_INTER_NORM-1.279970-
DOCK_SCORE_INTER_NORM-1.132580-
DOCK_SCORE_INTRA6.239430-
DOCK_SCORE_INTRA4.698700-
DOCK_SCORE_INTRA1.936850-
DOCK_SCORE_INTRA1.418900-
DOCK_SCORE_INTRA4.037410-
DOCK_SCORE_INTRA2.457000-
DOCK_SCORE_INTRA7.390150-
DOCK_SCORE_INTRA2.295220-
DOCK_SCORE_INTRA1.821020-
DOCK_SCORE_INTRA_KCAL1.490263-
DOCK_SCORE_INTRA_KCAL1.122266-
DOCK_SCORE_INTRA_KCAL0.462609-
DOCK_SCORE_INTRA_KCAL0.338899-
DOCK_SCORE_INTRA_KCAL0.964319-
DOCK_SCORE_INTRA_KCAL0.586845-
DOCK_SCORE_INTRA_KCAL1.765108-
DOCK_SCORE_INTRA_KCAL0.548204-
DOCK_SCORE_INTRA_KCAL0.434943-
DOCK_SCORE_INTRA_NORM0.328391-
DOCK_SCORE_INTRA_NORM0.247300-
DOCK_SCORE_INTRA_NORM0.101940-
DOCK_SCORE_INTRA_NORM0.074679-
DOCK_SCORE_INTRA_NORM0.212495-
DOCK_SCORE_INTRA_NORM0.129316-
DOCK_SCORE_INTRA_NORM0.388955-
DOCK_SCORE_INTRA_NORM0.120801-
DOCK_SCORE_INTRA_NORM0.095843-
DOCK_SCORE_KCAL-5.992789-
DOCK_SCORE_KCAL-7.798059-
DOCK_SCORE_KCAL-9.852517-
DOCK_SCORE_KCAL-8.402435-
DOCK_SCORE_KCAL-6.100891-
DOCK_SCORE_KCAL-6.987464-
DOCK_SCORE_KCAL-5.175936-
DOCK_SCORE_KCAL-5.260392-
DOCK_SCORE_KCAL-4.704765-
DOCK_SCORE_NORM-1.320560-
DOCK_SCORE_NORM-1.718370-
DOCK_SCORE_NORM-2.171080-
DOCK_SCORE_NORM-1.851540-
DOCK_SCORE_NORM-1.344380-
DOCK_SCORE_NORM-1.539740-
DOCK_SCORE_NORM-1.140560-
DOCK_SCORE_NORM-1.159170-
DOCK_SCORE_NORM-1.036730-
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_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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
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_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_STRAIN_DELTA22.448868-
DOCK_STRAIN_DELTA49.309195-
DOCK_STRAIN_DELTA29.961258-
DOCK_STRAIN_DELTA28.318788-
DOCK_STRAIN_DELTA18.425548-
DOCK_STRAIN_DELTA29.785206-
DOCK_STRAIN_DELTA24.538916-
DOCK_STRAIN_DELTA35.344896-
DOCK_STRAIN_DELTA35.098479-
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_OK0-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS280.036317828Da
FORMULAC11H9ClN4O3-
HBA7-
HBD4-
LOGP1.6927999999999999-
MOL_WEIGHT280.671g/mol
QED_SCORE0.38674383386836686-
ROTATABLE_BONDS3-
TPSA110.86A^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
T07 T07 selection_import_t07 1
native pose available
 -1.2117718742022974 -41.2505 10 0.53 - Best pose
T08 T08 selection_import_t08 1
native pose available
 -0.4617272198664007 -35.1793 11 0.58 - Best pose
T04 T04 selection_import_t04 1
native pose available
 0.7901052041183204 -25.0906 11 0.58 - Best pose
T16 T16 selection_import_t16 1
native pose available
 1.9197835489469466 -22.0242 5 0.42 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.834875949212269 -32.6489 8 0.47 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.938359789590277 -19.6979 8 0.62 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.36456591187264 -29.2551 16 1.00 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.597282871221922 -25.5432 14 0.82 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.9655058659124927 -21.6706 8 0.53 - Best pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
536 -1.2117718742022974 -2.27302 -41.2505 13 13 10 0.53 0.67 0.60 0.60 - no geometry warning; 6 clashes; 1 protein contact clash; 1 severe cofactor-context clash; moderate strain Δ 30.0 Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
543 -0.4617272198664007 -1.92622 -35.1793 12 14 11 0.58 0.50 0.60 0.60 - no geometry warning; 7 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 28.3 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
553 0.7901052041183204 -1.64895 -25.0906 5 11 11 0.58 0.17 0.40 0.40 - no geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 22.4 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
574 1.9197835489469466 -1.27997 -22.0242 6 13 5 0.42 - - - - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.3 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
539 2.834875949212269 -1.96567 -32.6489 13 12 8 0.47 0.43 0.33 0.60 - no geometry warning; 8 clashes; 2 protein clashes; 2 severe cofactor-context clashes; high strain Δ 49.3 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
574 2.938359789590277 -1.13258 -19.6979 10 14 8 0.62 - - - - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.1 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
542 3.36456591187264 -1.66906 -29.2551 16 16 16 1.00 0.83 0.80 0.80 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.8 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
544 3.597282871221922 -1.55687 -25.5432 13 14 14 0.82 0.54 0.64 0.73 - no geometry warning; 8 clashes; 3 protein clashes 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
546 3.9655058659124927 -1.52952 -21.6706 9 11 8 0.53 0.33 0.40 0.40 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 24.5 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…