FAIRMol

Z49638306

ID 3538

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

SMILES: C/C(=N\N=C(/O)c1cc(-c2cccnc2)nc2ccccc12)c1ccc(O)cc1O

Formula: C23H18N4O3 | MW: 398.42200000000014

LogP: 4.4368000000000025 | TPSA: 111.19000000000001

HBA/HBD: 6/3 | RotB: 4

InChIKey: CEZFJYJQIFRFBR-VULFUBBASA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N ×4 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Phenol ×2 Imine ×2

Ring system

Benzene ×2 Pyridine ×2 Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.070370-
DOCK_BASE_INTER_RANK-0.780324-
DOCK_BASE_INTER_RANK-0.794232-
DOCK_BASE_INTER_RANK-0.865923-
DOCK_BASE_INTER_RANK-0.799974-
DOCK_BASE_INTER_RANK-1.050100-
DOCK_BASE_INTER_RANK-0.756591-
DOCK_BASE_INTER_RANK-0.980801-
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_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK4.440799-
DOCK_FINAL_RANK1.530450-
DOCK_FINAL_RANK3.249133-
DOCK_FINAL_RANK2.955093-
DOCK_FINAL_RANK4.004369-
DOCK_FINAL_RANK1.228764-
DOCK_FINAL_RANK4.800448-
DOCK_FINAL_RANK2.785856-
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:ALA151-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
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:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET781-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE2471-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
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:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.657318-
DOCK_MAX_CLASH_OVERLAP0.657228-
DOCK_MAX_CLASH_OVERLAP0.657170-
DOCK_MAX_CLASH_OVERLAP0.657384-
DOCK_MAX_CLASH_OVERLAP0.687699-
DOCK_MAX_CLASH_OVERLAP0.656936-
DOCK_MAX_CLASH_OVERLAP0.657266-
DOCK_MAX_CLASH_OVERLAP0.657241-
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_RANK4.384388-
DOCK_PRE_RANK1.505909-
DOCK_PRE_RANK3.226464-
DOCK_PRE_RANK2.917771-
DOCK_PRE_RANK3.969298-
DOCK_PRE_RANK1.203426-
DOCK_PRE_RANK4.785627-
DOCK_PRE_RANK2.765700-
DOCK_PRIMARY_POSE_ID6487-
DOCK_PRIMARY_POSE_ID9228-
DOCK_PRIMARY_POSE_ID9995-
DOCK_PRIMARY_POSE_ID10662-
DOCK_PRIMARY_POSE_ID11308-
DOCK_PRIMARY_POSE_ID12584-
DOCK_PRIMARY_POSE_ID13305-
DOCK_PRIMARY_POSE_ID13994-
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_t10-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:MET78;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA90;B:GLY214;B:GLY215;B:GLY246;B:ILE247;B:LYS211;B:LYS216;B:LYS89;B:PRO212;B:PRO213;B:TYR210-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG228;A:ARG361;A:CYS375;A:FAD501;A:GLY197;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:THR360;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NN=Cc1cc(-c2cccnc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDC(=NN=Cc1cc(-c2cccnc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1cc(-c2cccnc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCORE-31.267000-
DOCK_SCORE-26.352300-
DOCK_SCORE-23.445200-
DOCK_SCORE-27.670200-
DOCK_SCORE-24.375500-
DOCK_SCORE-37.667600-
DOCK_SCORE-25.375900-
DOCK_SCORE-34.630000-
DOCK_SCORE_INTER-32.111200-
DOCK_SCORE_INTER-23.409700-
DOCK_SCORE_INTER-23.827000-
DOCK_SCORE_INTER-25.977700-
DOCK_SCORE_INTER-23.999200-
DOCK_SCORE_INTER-31.503000-
DOCK_SCORE_INTER-22.697700-
DOCK_SCORE_INTER-29.424000-
DOCK_SCORE_INTER_KCAL-7.669632-
DOCK_SCORE_INTER_KCAL-5.591313-
DOCK_SCORE_INTER_KCAL-5.690984-
DOCK_SCORE_INTER_KCAL-6.204670-
DOCK_SCORE_INTER_KCAL-5.732113-
DOCK_SCORE_INTER_KCAL-7.524366-
DOCK_SCORE_INTER_KCAL-5.421255-
DOCK_SCORE_INTER_KCAL-7.027805-
DOCK_SCORE_INTER_NORM-1.070370-
DOCK_SCORE_INTER_NORM-0.780324-
DOCK_SCORE_INTER_NORM-0.794232-
DOCK_SCORE_INTER_NORM-0.865923-
DOCK_SCORE_INTER_NORM-0.799974-
DOCK_SCORE_INTER_NORM-1.050100-
DOCK_SCORE_INTER_NORM-0.756591-
DOCK_SCORE_INTER_NORM-0.980801-
DOCK_SCORE_INTRA0.844224-
DOCK_SCORE_INTRA-3.311630-
DOCK_SCORE_INTRA0.351621-
DOCK_SCORE_INTRA-2.683540-
DOCK_SCORE_INTRA-0.954633-
DOCK_SCORE_INTRA-6.164670-
DOCK_SCORE_INTRA-2.678130-
DOCK_SCORE_INTRA-5.205980-
DOCK_SCORE_INTRA_KCAL0.201640-
DOCK_SCORE_INTRA_KCAL-0.790970-
DOCK_SCORE_INTRA_KCAL0.083983-
DOCK_SCORE_INTRA_KCAL-0.640953-
DOCK_SCORE_INTRA_KCAL-0.228010-
DOCK_SCORE_INTRA_KCAL-1.472407-
DOCK_SCORE_INTRA_KCAL-0.639661-
DOCK_SCORE_INTRA_KCAL-1.243427-
DOCK_SCORE_INTRA_NORM0.028141-
DOCK_SCORE_INTRA_NORM-0.110388-
DOCK_SCORE_INTRA_NORM0.011721-
DOCK_SCORE_INTRA_NORM-0.089451-
DOCK_SCORE_INTRA_NORM-0.031821-
DOCK_SCORE_INTRA_NORM-0.205489-
DOCK_SCORE_INTRA_NORM-0.089271-
DOCK_SCORE_INTRA_NORM-0.173533-
DOCK_SCORE_KCAL-7.467998-
DOCK_SCORE_KCAL-6.294141-
DOCK_SCORE_KCAL-5.599792-
DOCK_SCORE_KCAL-6.608917-
DOCK_SCORE_KCAL-5.821991-
DOCK_SCORE_KCAL-8.996756-
DOCK_SCORE_KCAL-6.060932-
DOCK_SCORE_KCAL-8.271237-
DOCK_SCORE_NORM-1.042230-
DOCK_SCORE_NORM-0.878409-
DOCK_SCORE_NORM-0.781506-
DOCK_SCORE_NORM-0.922342-
DOCK_SCORE_NORM-0.812517-
DOCK_SCORE_NORM-1.255590-
DOCK_SCORE_NORM-0.845862-
DOCK_SCORE_NORM-1.154330-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.369061-
DOCK_SCORE_RESTR0.030150-
DOCK_SCORE_RESTR0.990981-
DOCK_SCORE_RESTR0.578340-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.012302-
DOCK_SCORE_RESTR_NORM0.001005-
DOCK_SCORE_RESTR_NORM0.033033-
DOCK_SCORE_RESTR_NORM0.019278-
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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_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_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
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_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.436800-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP4.436800-
DOCK_SOURCE_LOGP4.436800-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
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_TPSA111.190000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA111.190000-
DOCK_SOURCE_TPSA111.190000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_STRAIN_DELTA37.826765-
DOCK_STRAIN_DELTA19.673840-
DOCK_STRAIN_DELTA18.203355-
DOCK_STRAIN_DELTA28.065472-
DOCK_STRAIN_DELTA26.741975-
DOCK_STRAIN_DELTA20.275162-
DOCK_STRAIN_DELTA10.774195-
DOCK_STRAIN_DELTA16.079866-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS398.13789043599996Da
FORMULAC23H18N4O3-
HBA6-
HBD3-
LOGP4.4368000000000025-
MOL_WEIGHT398.42200000000014g/mol
QED_SCORE0.267362138958602-
ROTATABLE_BONDS4-
TPSA111.19000000000001A^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
T19 T19 selection_import_t19 1
native pose available
 1.2287636357355942 -37.6676 9 0.33 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.5304501302166158 -26.3523 8 0.53 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.785856035332341 -34.63 13 0.93 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.955093255524448 -27.6702 6 0.50 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.2491331708059237 -23.4452 5 0.38 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.004368900998721 -24.3755 8 0.67 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.4407993593659 -31.267 16 0.94 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.8004481778310115 -25.3759 6 0.75 - Best 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
383 1.2287636357355942 -1.0501 -37.6676 7 20 9 0.33 0.17 0.40 0.25 - no geometry warning; 16 clashes; 3 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 20.3 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
420 1.5304501302166158 -0.780324 -26.3523 4 13 8 0.53 0.17 0.20 0.40 - no geometry warning; 18 clashes; 2 protein contact clashes 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
436 2.785856035332341 -0.980801 -34.63 7 16 13 0.93 0.42 0.56 0.62 - no geometry warning; 17 clashes; 1 protein clash 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
497 2.955093255524448 -0.865923 -27.6702 5 14 6 0.50 - - - - no geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 28.1 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
509 3.2491331708059237 -0.794232 -23.4452 7 11 5 0.38 - - - - no geometry warning; 17 clashes; 1 protein clash 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
465 4.004368900998721 -0.799974 -24.3755 4 18 8 0.67 0.00 0.00 0.00 - no geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 26.7 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
391 4.4407993593659 -1.07037 -31.267 12 18 16 0.94 0.38 0.45 0.73 - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 37.8 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
426 4.8004481778310115 -0.756591 -25.3759 10 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 19 clashes; 2 protein clashes 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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