FAIRMol

Z49613286

ID 1321

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

SMILES: O=C(N/N=C\c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O

Formula: C16H14N4O6 | MW: 358.3100000000001

LogP: 0.10939999999999961 | TPSA: 163.84

HBA/HBD: 8/6 | RotB: 4

InChIKey: IDNCTMMAWXJSJE-ZZDPWUPLSA-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 ×2 Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×6 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Phenol ×4 Imine ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.095420-
DOCK_BASE_INTER_RANK-0.959116-
DOCK_BASE_INTER_RANK-1.528390-
DOCK_BASE_INTER_RANK-1.456290-
DOCK_BASE_INTER_RANK-1.256480-
DOCK_BASE_INTER_RANK-0.993806-
DOCK_BASE_INTER_RANK-1.233050-
DOCK_BASE_INTER_RANK-0.811730-
DOCK_BASE_INTER_RANK-1.053470-
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_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.662306-
DOCK_FINAL_RANK2.304092-
DOCK_FINAL_RANK2.129496-
DOCK_FINAL_RANK2.124617-
DOCK_FINAL_RANK5.561407-
DOCK_FINAL_RANK3.968744-
DOCK_FINAL_RANK3.595497-
DOCK_FINAL_RANK1.981453-
DOCK_FINAL_RANK3.647060-
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:ALA1021-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP691-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
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:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_OVERLAP0.621222-
DOCK_MAX_CLASH_OVERLAP0.632003-
DOCK_MAX_CLASH_OVERLAP0.735807-
DOCK_MAX_CLASH_OVERLAP0.671210-
DOCK_MAX_CLASH_OVERLAP0.689420-
DOCK_MAX_CLASH_OVERLAP0.647759-
DOCK_MAX_CLASH_OVERLAP0.620690-
DOCK_MAX_CLASH_OVERLAP0.619325-
DOCK_MAX_CLASH_OVERLAP0.745088-
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_RANK2.625693-
DOCK_PRE_RANK2.231774-
DOCK_PRE_RANK2.052441-
DOCK_PRE_RANK2.069051-
DOCK_PRE_RANK5.494793-
DOCK_PRE_RANK3.934789-
DOCK_PRE_RANK3.545418-
DOCK_PRE_RANK1.924413-
DOCK_PRE_RANK3.572474-
DOCK_PRIMARY_POSE_ID1964-
DOCK_PRIMARY_POSE_ID2643-
DOCK_PRIMARY_POSE_ID4663-
DOCK_PRIMARY_POSE_ID5334-
DOCK_PRIMARY_POSE_ID6710-
DOCK_PRIMARY_POSE_ID7396-
DOCK_PRIMARY_POSE_ID8056-
DOCK_PRIMARY_POSE_ID12136-
DOCK_PRIMARY_POSE_ID14182-
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_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER44;A:SER86;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR98;A:VAL211-
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:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN193;A:ASP69;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA102;A: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:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCORE-25.942200-
DOCK_SCORE-25.444000-
DOCK_SCORE-33.371100-
DOCK_SCORE-41.486200-
DOCK_SCORE-39.042800-
DOCK_SCORE-26.714400-
DOCK_SCORE-28.772000-
DOCK_SCORE-22.108200-
DOCK_SCORE-34.191900-
DOCK_SCORE_INTER-28.480900-
DOCK_SCORE_INTER-24.937000-
DOCK_SCORE_INTER-39.738200-
DOCK_SCORE_INTER-37.863400-
DOCK_SCORE_INTER-32.668500-
DOCK_SCORE_INTER-25.839000-
DOCK_SCORE_INTER-32.059400-
DOCK_SCORE_INTER-21.105000-
DOCK_SCORE_INTER-27.390100-
DOCK_SCORE_INTER_KCAL-6.802549-
DOCK_SCORE_INTER_KCAL-5.956103-
DOCK_SCORE_INTER_KCAL-9.491310-
DOCK_SCORE_INTER_KCAL-9.043522-
DOCK_SCORE_INTER_KCAL-7.802741-
DOCK_SCORE_INTER_KCAL-6.171542-
DOCK_SCORE_INTER_KCAL-7.657259-
DOCK_SCORE_INTER_KCAL-5.040845-
DOCK_SCORE_INTER_KCAL-6.542016-
DOCK_SCORE_INTER_NORM-1.095420-
DOCK_SCORE_INTER_NORM-0.959116-
DOCK_SCORE_INTER_NORM-1.528390-
DOCK_SCORE_INTER_NORM-1.456290-
DOCK_SCORE_INTER_NORM-1.256480-
DOCK_SCORE_INTER_NORM-0.993806-
DOCK_SCORE_INTER_NORM-1.233050-
DOCK_SCORE_INTER_NORM-0.811730-
DOCK_SCORE_INTER_NORM-1.053470-
DOCK_SCORE_INTRA2.538690-
DOCK_SCORE_INTRA-0.506958-
DOCK_SCORE_INTRA6.367030-
DOCK_SCORE_INTRA-3.651960-
DOCK_SCORE_INTRA-6.374340-
DOCK_SCORE_INTRA-0.875481-
DOCK_SCORE_INTRA3.287380-
DOCK_SCORE_INTRA-1.003260-
DOCK_SCORE_INTRA-6.801720-
DOCK_SCORE_INTRA_KCAL0.606356-
DOCK_SCORE_INTRA_KCAL-0.121085-
DOCK_SCORE_INTRA_KCAL1.520740-
DOCK_SCORE_INTRA_KCAL-0.872256-
DOCK_SCORE_INTRA_KCAL-1.522486-
DOCK_SCORE_INTRA_KCAL-0.209105-
DOCK_SCORE_INTRA_KCAL0.785178-
DOCK_SCORE_INTRA_KCAL-0.239625-
DOCK_SCORE_INTRA_KCAL-1.624564-
DOCK_SCORE_INTRA_NORM0.097642-
DOCK_SCORE_INTRA_NORM-0.019498-
DOCK_SCORE_INTRA_NORM0.244886-
DOCK_SCORE_INTRA_NORM-0.140460-
DOCK_SCORE_INTRA_NORM-0.245167-
DOCK_SCORE_INTRA_NORM-0.033672-
DOCK_SCORE_INTRA_NORM0.126438-
DOCK_SCORE_INTRA_NORM-0.038587-
DOCK_SCORE_INTRA_NORM-0.261605-
DOCK_SCORE_KCAL-6.196191-
DOCK_SCORE_KCAL-6.077198-
DOCK_SCORE_KCAL-7.970554-
DOCK_SCORE_KCAL-9.908813-
DOCK_SCORE_KCAL-9.325217-
DOCK_SCORE_KCAL-6.380628-
DOCK_SCORE_KCAL-6.872077-
DOCK_SCORE_KCAL-5.280455-
DOCK_SCORE_KCAL-8.166599-
DOCK_SCORE_NORM-0.997776-
DOCK_SCORE_NORM-0.978614-
DOCK_SCORE_NORM-1.283510-
DOCK_SCORE_NORM-1.595620-
DOCK_SCORE_NORM-1.501650-
DOCK_SCORE_NORM-1.027480-
DOCK_SCORE_NORM-1.106620-
DOCK_SCORE_NORM-0.850317-
DOCK_SCORE_NORM-1.315070-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.029181-
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_NORM0.001122-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
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_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_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.109400-
DOCK_SOURCE_LOGP0.949700-
DOCK_SOURCE_LOGP0.949700-
DOCK_SOURCE_LOGP0.949700-
DOCK_SOURCE_LOGP0.949700-
DOCK_SOURCE_LOGP0.109400-
DOCK_SOURCE_LOGP0.109400-
DOCK_SOURCE_LOGP0.949700-
DOCK_SOURCE_LOGP0.949700-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
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_TPSA163.840000-
DOCK_SOURCE_TPSA167.330000-
DOCK_SOURCE_TPSA167.330000-
DOCK_SOURCE_TPSA167.330000-
DOCK_SOURCE_TPSA167.330000-
DOCK_SOURCE_TPSA163.840000-
DOCK_SOURCE_TPSA163.840000-
DOCK_SOURCE_TPSA167.330000-
DOCK_SOURCE_TPSA167.330000-
DOCK_STRAIN_DELTA27.654203-
DOCK_STRAIN_DELTA44.803842-
DOCK_STRAIN_DELTA46.764911-
DOCK_STRAIN_DELTA37.433548-
DOCK_STRAIN_DELTA42.380003-
DOCK_STRAIN_DELTA26.066024-
DOCK_STRAIN_DELTA34.812574-
DOCK_STRAIN_DELTA38.116949-
DOCK_STRAIN_DELTA45.748295-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS358.09133416799995Da
FORMULAC16H14N4O6-
HBA8-
HBD6-
LOGP0.10939999999999961-
MOL_WEIGHT358.3100000000001g/mol
QED_SCORE0.2578914065718733-
ROTATABLE_BONDS4-
TPSA163.84A^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
T18 T18 selection_import_t18 1
native pose available
 1.9814526955982046 -22.1082 8 0.62 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.1246165125633567 -41.4862 8 0.42 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.129495667847415 -33.3711 15 0.79 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.3040923937170814 -25.444 11 0.58 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.662306438978959 -25.9422 11 0.55 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.5954968466101134 -28.772 15 0.94 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.6470603085999342 -34.1919 13 0.93 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.9687442161044406 -26.7144 12 0.67 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.561407115049735 -39.0428 16 0.94 - Best 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
615 1.9814526955982046 -0.81173 -22.1082 8 14 8 0.62 - - - - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.1 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
593 2.1246165125633567 -1.45629 -41.4862 14 11 8 0.42 0.50 0.40 0.40 - no geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 37.4 Open 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
600 2.129495667847415 -1.52839 -33.3711 10 20 15 0.79 0.83 0.80 0.80 - no geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 46.8 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
610 2.3040923937170814 -0.959116 -25.444 4 12 11 0.58 0.17 0.20 0.40 - no geometry warning; 11 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 44.8 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
609 2.662306438978959 -1.09542 -25.9422 8 15 11 0.55 0.29 0.20 0.20 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.7 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
604 3.5954968466101134 -1.23305 -28.772 12 19 15 0.94 0.25 0.20 0.40 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.8 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
624 3.6470603085999342 -1.05347 -34.1919 9 16 13 0.93 0.42 0.56 0.62 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 45.7 Open pose
T11 — T11 1 poses · report selection_import_t11
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
622 3.9687442161044406 -0.993806 -26.7144 9 14 12 0.67 1.00 1.00 1.00 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 26.1 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
614 5.561407115049735 -1.25648 -39.0428 16 17 16 0.94 0.62 0.55 0.73 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 42.4 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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