FAIRMol

Z44831771

ID 641

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

SMILES: C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O

Formula: C23H22N4O5 | MW: 434.4520000000001

LogP: 3.499100000000002 | TPSA: 146.76999999999998

HBA/HBD: 8/6 | RotB: 6

InChIKey: SEHBGEMUSZFVRB-GUJRAXHGSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (C=O-NH) Clear highlight

Bio motif

Hydroquinone ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×6 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Carbonyl Amide Phenol ×4 Imine ×2

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.004270-
DOCK_BASE_INTER_RANK-0.942522-
DOCK_BASE_INTER_RANK-1.047010-
DOCK_BASE_INTER_RANK-0.859572-
DOCK_BASE_INTER_RANK-0.947279-
DOCK_BASE_INTER_RANK-1.034190-
DOCK_BASE_INTER_RANK-0.748819-
DOCK_BASE_INTER_RANK-0.941146-
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_COUNT19.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK4.482693-
DOCK_FINAL_RANK3.539614-
DOCK_FINAL_RANK4.039286-
DOCK_FINAL_RANK3.496760-
DOCK_FINAL_RANK5.352094-
DOCK_FINAL_RANK3.762813-
DOCK_FINAL_RANK6.042914-
DOCK_FINAL_RANK2.521817-
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:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA901-
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:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE611-
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:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET701-
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:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO241-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
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:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
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_OVERLAP0.630244-
DOCK_MAX_CLASH_OVERLAP0.630270-
DOCK_MAX_CLASH_OVERLAP0.619804-
DOCK_MAX_CLASH_OVERLAP0.620050-
DOCK_MAX_CLASH_OVERLAP0.630333-
DOCK_MAX_CLASH_OVERLAP0.619776-
DOCK_MAX_CLASH_OVERLAP0.619867-
DOCK_MAX_CLASH_OVERLAP0.619747-
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_RANK4.453384-
DOCK_PRE_RANK3.509306-
DOCK_PRE_RANK3.990273-
DOCK_PRE_RANK3.448237-
DOCK_PRE_RANK5.300049-
DOCK_PRE_RANK3.705114-
DOCK_PRE_RANK6.015192-
DOCK_PRE_RANK2.495433-
DOCK_PRIMARY_POSE_ID501-
DOCK_PRIMARY_POSE_ID2475-
DOCK_PRIMARY_POSE_ID7886-
DOCK_PRIMARY_POSE_ID10682-
DOCK_PRIMARY_POSE_ID11334-
DOCK_PRIMARY_POSE_ID12618-
DOCK_PRIMARY_POSE_ID13343-
DOCK_PRIMARY_POSE_ID14019-
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_t01-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t12-
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:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO24;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG228;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS428;A:ILE226;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ARG287;C:GLN165;C:GLY196;C:GLY197;C:GLY286;C:ILE285;C:ILE288;C:LEU227;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCORE-28.922400-
DOCK_SCORE-30.879000-
DOCK_SCORE-30.790800-
DOCK_SCORE-33.861200-
DOCK_SCORE-26.880100-
DOCK_SCORE-29.276100-
DOCK_SCORE-21.354300-
DOCK_SCORE-34.757700-
DOCK_SCORE_INTER-32.136700-
DOCK_SCORE_INTER-30.160700-
DOCK_SCORE_INTER-33.504300-
DOCK_SCORE_INTER-27.506300-
DOCK_SCORE_INTER-30.312900-
DOCK_SCORE_INTER-33.094200-
DOCK_SCORE_INTER-23.962200-
DOCK_SCORE_INTER-30.116700-
DOCK_SCORE_INTER_KCAL-7.675722-
DOCK_SCORE_INTER_KCAL-7.203763-
DOCK_SCORE_INTER_KCAL-8.002368-
DOCK_SCORE_INTER_KCAL-6.569770-
DOCK_SCORE_INTER_KCAL-7.240115-
DOCK_SCORE_INTER_KCAL-7.904417-
DOCK_SCORE_INTER_KCAL-5.723276-
DOCK_SCORE_INTER_KCAL-7.193253-
DOCK_SCORE_INTER_NORM-1.004270-
DOCK_SCORE_INTER_NORM-0.942522-
DOCK_SCORE_INTER_NORM-1.047010-
DOCK_SCORE_INTER_NORM-0.859572-
DOCK_SCORE_INTER_NORM-0.947279-
DOCK_SCORE_INTER_NORM-1.034190-
DOCK_SCORE_INTER_NORM-0.748819-
DOCK_SCORE_INTER_NORM-0.941146-
DOCK_SCORE_INTRA3.214280-
DOCK_SCORE_INTRA-0.718257-
DOCK_SCORE_INTRA2.713530-
DOCK_SCORE_INTRA-6.354890-
DOCK_SCORE_INTRA3.432850-
DOCK_SCORE_INTRA3.818130-
DOCK_SCORE_INTRA2.607910-
DOCK_SCORE_INTRA-4.640970-
DOCK_SCORE_INTRA_KCAL0.767718-
DOCK_SCORE_INTRA_KCAL-0.171553-
DOCK_SCORE_INTRA_KCAL0.648116-
DOCK_SCORE_INTRA_KCAL-1.517840-
DOCK_SCORE_INTRA_KCAL0.819922-
DOCK_SCORE_INTRA_KCAL0.911945-
DOCK_SCORE_INTRA_KCAL0.622889-
DOCK_SCORE_INTRA_KCAL-1.108477-
DOCK_SCORE_INTRA_NORM0.100446-
DOCK_SCORE_INTRA_NORM-0.022446-
DOCK_SCORE_INTRA_NORM0.084798-
DOCK_SCORE_INTRA_NORM-0.198590-
DOCK_SCORE_INTRA_NORM0.107277-
DOCK_SCORE_INTRA_NORM0.119316-
DOCK_SCORE_INTRA_NORM0.081497-
DOCK_SCORE_INTRA_NORM-0.145030-
DOCK_SCORE_KCAL-6.908000-
DOCK_SCORE_KCAL-7.375326-
DOCK_SCORE_KCAL-7.354259-
DOCK_SCORE_KCAL-8.087612-
DOCK_SCORE_KCAL-6.420204-
DOCK_SCORE_KCAL-6.992479-
DOCK_SCORE_KCAL-5.100389-
DOCK_SCORE_KCAL-8.301738-
DOCK_SCORE_NORM-0.903826-
DOCK_SCORE_NORM-0.964967-
DOCK_SCORE_NORM-0.962212-
DOCK_SCORE_NORM-1.058160-
DOCK_SCORE_NORM-0.840003-
DOCK_SCORE_NORM-0.914877-
DOCK_SCORE_NORM-0.667322-
DOCK_SCORE_NORM-1.086180-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
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_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP4.073900-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA150.260000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_STRAIN_DELTA23.086687-
DOCK_STRAIN_DELTA23.752601-
DOCK_STRAIN_DELTA34.287315-
DOCK_STRAIN_DELTA34.044088-
DOCK_STRAIN_DELTA35.767387-
DOCK_STRAIN_DELTA38.419634-
DOCK_STRAIN_DELTA21.996916-
DOCK_STRAIN_DELTA21.044693-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT04-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS434.15901980399997Da
FORMULAC23H22N4O5-
HBA8-
HBD6-
LOGP3.499100000000002-
MOL_WEIGHT434.4520000000001g/mol
QED_SCORE0.19881392586446375-
ROTATABLE_BONDS6-
TPSA146.76999999999998A^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
 2.5218174144170837 -34.7577 13 0.93 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.4967600637920304 -33.8612 6 0.50 - Best pose
T04 T04 selection_import_t04 1
native pose available
 3.539614290888217 -30.879 14 0.74 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.7628131150683823 -29.2761 13 0.48 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.039285790739431 -30.7908 15 0.94 - Best pose
T01 T01 selection_import_t01 1
native pose available
 4.482692559783027 -28.9224 16 0.76 - Best pose
T17 T17 selection_import_t17 1
native pose available
 5.352094304022408 -26.8801 10 0.83 - Best pose
T20 T20 selection_import_t20 1
native pose available
 6.042913748967145 -21.3543 6 0.75 - 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
461 2.5218174144170837 -0.941146 -34.7577 14 18 13 0.93 0.50 0.56 0.62 - no geometry warning; 17 clashes; 10 protein contact clashes; moderate strain Δ 21.0 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
517 3.4967600637920304 -0.859572 -33.8612 8 13 6 0.50 - - - - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 34.0 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
442 3.539614290888217 -0.942522 -30.879 7 14 14 0.74 0.50 0.60 0.80 - no geometry warning; 19 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 23.8 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
417 3.7628131150683823 -1.03419 -29.2761 14 15 13 0.48 0.25 0.60 0.50 - no geometry warning; 17 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 38.4 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
434 4.039285790739431 -1.04701 -30.7908 11 18 15 0.94 0.33 0.30 0.40 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 34.3 Open 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
501 4.482692559783027 -1.00427 -28.9224 7 20 16 0.76 0.40 0.60 0.60 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 23.1 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
491 5.352094304022408 -0.947279 -26.8801 11 21 10 0.83 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 35.8 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
464 6.042913748967145 -0.748819 -21.3543 7 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 16 clashes; 4 protein clashes; moderate strain Δ 22.0 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…