FAIRMol

Z1501475005

ID 1449

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Nc1nc(O)c2c(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH+]1

Formula: C20H22N5O6+ | MW: 428.4250000000001

LogP: 0.49779999999999963 | TPSA: 192.76999999999998

HBA/HBD: 6/6 | RotB: 9

InChIKey: WBXPDJSOTKVWSJ-CYBMUJFWSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

α-Amino acid ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×7 Gatekeeper aromatic Ionizable base Metal chelator ×3 Retro-amide

Functional group

Carbonyl ×3 Amide Carboxylic acid ×2 Primary amine Secondary amine Phenol

Ring system

Benzene Pyrimidine Pyrrole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.995515-
DOCK_BASE_INTER_RANK-1.009350-
DOCK_BASE_INTER_RANK-0.995065-
DOCK_BASE_INTER_RANK-1.130200-
DOCK_BASE_INTER_RANK-0.942133-
DOCK_BASE_INTER_RANK-0.735459-
DOCK_BASE_INTER_RANK-0.724752-
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_COUNT7.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK4.424740-
DOCK_FINAL_RANK2.848529-
DOCK_FINAL_RANK4.438356-
DOCK_FINAL_RANK0.452785-
DOCK_FINAL_RANK3.424764-
DOCK_FINAL_RANK3.966508-
DOCK_FINAL_RANK4.689801-
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_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:ALA1701-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1451-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1891-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU1151-
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:LEU441-
DOCK_IFP::B:PRO181-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_MAX_CLASH_OVERLAP0.668117-
DOCK_MAX_CLASH_OVERLAP0.668097-
DOCK_MAX_CLASH_OVERLAP0.668101-
DOCK_MAX_CLASH_OVERLAP0.668100-
DOCK_MAX_CLASH_OVERLAP0.668164-
DOCK_MAX_CLASH_OVERLAP0.668147-
DOCK_MAX_CLASH_OVERLAP0.668097-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.373137-
DOCK_PRE_RANK2.780571-
DOCK_PRE_RANK4.372868-
DOCK_PRE_RANK0.423524-
DOCK_PRE_RANK3.389239-
DOCK_PRE_RANK3.901308-
DOCK_PRE_RANK4.647838-
DOCK_PRIMARY_POSE_ID1860-
DOCK_PRIMARY_POSE_ID3171-
DOCK_PRIMARY_POSE_ID3862-
DOCK_PRIMARY_POSE_ID4524-
DOCK_PRIMARY_POSE_ID7925-
DOCK_PRIMARY_POSE_ID11366-
DOCK_PRIMARY_POSE_ID13374-
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_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU189;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:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO52;A:THR184;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG144;A:ASN106;A:HIS105;A:HIS141;A:LEU145;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLU115;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:LEU44;B:PRO18;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:ARG361;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:HIS428;A:ILE199;A:ILE378;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(CCc2c[nH]c3[nH+]cncc23)cc1-
DOCK_SCAFFOLDc1ccc(CCc2c[nH]c3[nH+]cncc23)cc1-
DOCK_SCAFFOLDc1ccc(CCc2c[nH]c3[nH+]cncc23)cc1-
DOCK_SCAFFOLDc1ccc(CCc2c[nH]c3[nH+]cncc23)cc1-
DOCK_SCAFFOLDc1ccc(CCc2c[nH]c3[nH+]cncc23)cc1-
DOCK_SCAFFOLDc1ccc(CCc2c[nH]c3[nH+]cncc23)cc1-
DOCK_SCAFFOLDc1ccc(CCc2c[nH]c3[nH+]cncc23)cc1-
DOCK_SCORE-22.627300-
DOCK_SCORE-22.374200-
DOCK_SCORE-23.700900-
DOCK_SCORE-28.817300-
DOCK_SCORE-25.590300-
DOCK_SCORE-14.299500-
DOCK_SCORE-19.156800-
DOCK_SCORE_INTER-30.861000-
DOCK_SCORE_INTER-31.289800-
DOCK_SCORE_INTER-30.847000-
DOCK_SCORE_INTER-35.036300-
DOCK_SCORE_INTER-29.206100-
DOCK_SCORE_INTER-22.799200-
DOCK_SCORE_INTER-22.467300-
DOCK_SCORE_INTER_KCAL-7.371026-
DOCK_SCORE_INTER_KCAL-7.473444-
DOCK_SCORE_INTER_KCAL-7.367683-
DOCK_SCORE_INTER_KCAL-8.368280-
DOCK_SCORE_INTER_KCAL-6.975760-
DOCK_SCORE_INTER_KCAL-5.445498-
DOCK_SCORE_INTER_KCAL-5.366225-
DOCK_SCORE_INTER_NORM-0.995515-
DOCK_SCORE_INTER_NORM-1.009350-
DOCK_SCORE_INTER_NORM-0.995065-
DOCK_SCORE_INTER_NORM-1.130200-
DOCK_SCORE_INTER_NORM-0.942133-
DOCK_SCORE_INTER_NORM-0.735459-
DOCK_SCORE_INTER_NORM-0.724752-
DOCK_SCORE_INTRA8.233660-
DOCK_SCORE_INTRA8.915600-
DOCK_SCORE_INTRA7.134610-
DOCK_SCORE_INTRA6.219020-
DOCK_SCORE_INTRA3.615850-
DOCK_SCORE_INTRA8.499740-
DOCK_SCORE_INTRA3.310480-
DOCK_SCORE_INTRA_KCAL1.966577-
DOCK_SCORE_INTRA_KCAL2.129455-
DOCK_SCORE_INTRA_KCAL1.704073-
DOCK_SCORE_INTRA_KCAL1.485388-
DOCK_SCORE_INTRA_KCAL0.863631-
DOCK_SCORE_INTRA_KCAL2.030129-
DOCK_SCORE_INTRA_KCAL0.790695-
DOCK_SCORE_INTRA_NORM0.265602-
DOCK_SCORE_INTRA_NORM0.287600-
DOCK_SCORE_INTRA_NORM0.230149-
DOCK_SCORE_INTRA_NORM0.200614-
DOCK_SCORE_INTRA_NORM0.116640-
DOCK_SCORE_INTRA_NORM0.274185-
DOCK_SCORE_INTRA_NORM0.106790-
DOCK_SCORE_KCAL-5.404440-
DOCK_SCORE_KCAL-5.343988-
DOCK_SCORE_KCAL-5.660865-
DOCK_SCORE_KCAL-6.882897-
DOCK_SCORE_KCAL-6.112141-
DOCK_SCORE_KCAL-3.415378-
DOCK_SCORE_KCAL-4.575525-
DOCK_SCORE_NORM-0.729913-
DOCK_SCORE_NORM-0.721750-
DOCK_SCORE_NORM-0.764545-
DOCK_SCORE_NORM-0.929590-
DOCK_SCORE_NORM-0.825493-
DOCK_SCORE_NORM-0.461274-
DOCK_SCORE_NORM-0.617962-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.011518-
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_NORM0.000372-
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_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_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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H22N5O6+-
DOCK_SOURCE_FORMULAC20H22N5O6+-
DOCK_SOURCE_FORMULAC20H22N5O6+-
DOCK_SOURCE_FORMULAC20H22N5O6+-
DOCK_SOURCE_FORMULAC20H22N5O6+-
DOCK_SOURCE_FORMULAC20H22N5O6+-
DOCK_SOURCE_FORMULAC20H22N5O6+-
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_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP0.497800-
DOCK_SOURCE_LOGP0.497800-
DOCK_SOURCE_LOGP0.497800-
DOCK_SOURCE_LOGP0.497800-
DOCK_SOURCE_LOGP0.497800-
DOCK_SOURCE_LOGP0.497800-
DOCK_SOURCE_LOGP0.497800-
DOCK_SOURCE_MW428.425000-
DOCK_SOURCE_MW428.425000-
DOCK_SOURCE_MW428.425000-
DOCK_SOURCE_MW428.425000-
DOCK_SOURCE_MW428.425000-
DOCK_SOURCE_MW428.425000-
DOCK_SOURCE_MW428.425000-
DOCK_SOURCE_NAMEZ1501475005-
DOCK_SOURCE_NAMEZ1501475005-
DOCK_SOURCE_NAMEZ1501475005-
DOCK_SOURCE_NAMEZ1501475005-
DOCK_SOURCE_NAMEZ1501475005-
DOCK_SOURCE_NAMEZ1501475005-
DOCK_SOURCE_NAMEZ1501475005-
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_TPSA192.770000-
DOCK_SOURCE_TPSA192.770000-
DOCK_SOURCE_TPSA192.770000-
DOCK_SOURCE_TPSA192.770000-
DOCK_SOURCE_TPSA192.770000-
DOCK_SOURCE_TPSA192.770000-
DOCK_SOURCE_TPSA192.770000-
DOCK_STRAIN_DELTA35.554112-
DOCK_STRAIN_DELTA42.957620-
DOCK_STRAIN_DELTA41.892436-
DOCK_STRAIN_DELTA23.055163-
DOCK_STRAIN_DELTA27.012557-
DOCK_STRAIN_DELTA41.767104-
DOCK_STRAIN_DELTA30.650435-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT20-
EXACT_MASS428.1564598440901Da
FORMULAC20H22N5O6+-
HBA6-
HBD6-
LOGP0.49779999999999963-
MOL_WEIGHT428.4250000000001g/mol
QED_SCORE0.2833860051964598-
ROTATABLE_BONDS9-
TPSA192.76999999999998A^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
T07 T07 selection_import_t07 1
native pose available
 0.45278527588056827 -28.8173 15 0.79 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.8485288578572088 -22.3742 14 0.82 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.424763537345141 -25.5903 14 0.88 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.9665077067845056 -14.2995 9 0.75 - Best pose
T03 T03 selection_import_t03 1
native pose available
 4.42474033215533 -22.6273 16 0.80 - Best pose
T06 T06 selection_import_t06 1
native pose available
 4.438356089261524 -23.7009 18 0.86 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.6898011358661975 -19.1568 6 0.75 - 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
461 0.45278527588056827 -1.1302 -28.8173 14 19 15 0.79 0.67 0.60 0.60 - no geometry warning; 9 clashes; 3 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 23.1 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
461 2.8485288578572088 -1.00935 -22.3742 7 15 14 0.82 0.71 0.67 0.80 - no geometry warning; 7 clashes; 2 protein clashes; 3 cofactor-context clashes; high strain Δ 43.0 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
473 3.424763537345141 -0.942133 -25.5903 15 20 14 0.88 0.42 0.60 0.70 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 27.0 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
523 3.9665077067845056 -0.735459 -14.2995 11 24 9 0.75 0.00 0.00 0.00 - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 41.8 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
505 4.42474033215533 -0.995515 -22.6273 9 19 16 0.80 0.43 0.60 0.60 - no geometry warning; 8 clashes; 3 protein clashes; 2 cofactor-context clashes; high strain Δ 35.6 Open pose
T06 — T06 1 poses · report selection_import_t06
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
476 4.438356089261524 -0.995065 -23.7009 13 22 18 0.86 1.00 1.00 1.00 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 41.9 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
495 4.6898011358661975 -0.724752 -19.1568 9 14 6 0.75 0.50 1.00 1.00 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 30.7 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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