FAIRMol

MK155

ID 73

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

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1nnc(CCc3ccc(O)c(O)c3)o1)O2

Formula: C23H26N2O5 | MW: 410.47000000000014

LogP: 4.137260000000004 | TPSA: 108.84000000000002

HBA/HBD: 7/3 | RotB: 4

InChIKey: KUKJKLFOAHXGIP-QHCPKHFHSA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Oxadiazole 1,3,4-Oxadiazole Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.805050-
DOCK_BASE_INTER_RANK-1.012270-
DOCK_BASE_INTER_RANK-0.850379-
DOCK_BASE_INTER_RANK-1.155570-
DOCK_BASE_INTER_RANK-0.852226-
DOCK_BASE_INTER_RANK-0.881496-
DOCK_BASE_INTER_RANK-0.815055-
DOCK_BASE_INTER_RANK-0.971128-
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_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.895433-
DOCK_FINAL_RANK1.252625-
DOCK_FINAL_RANK0.817155-
DOCK_FINAL_RANK2.393610-
DOCK_FINAL_RANK3.609791-
DOCK_FINAL_RANK2.672815-
DOCK_FINAL_RANK3.509170-
DOCK_FINAL_RANK3.980686-
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:ALA151-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY391-
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:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.610949-
DOCK_MAX_CLASH_OVERLAP0.610919-
DOCK_MAX_CLASH_OVERLAP0.610976-
DOCK_MAX_CLASH_OVERLAP0.610981-
DOCK_MAX_CLASH_OVERLAP0.610931-
DOCK_MAX_CLASH_OVERLAP0.610980-
DOCK_MAX_CLASH_OVERLAP0.610983-
DOCK_MAX_CLASH_OVERLAP0.610920-
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_RANK2.654867-
DOCK_PRE_RANK3.875036-
DOCK_PRE_RANK3.586133-
DOCK_PRE_RANK2.369610-
DOCK_PRE_RANK3.490885-
DOCK_PRE_RANK1.237595-
DOCK_PRE_RANK3.964802-
DOCK_PRE_RANK0.799393-
DOCK_PRIMARY_POSE_ID327-
DOCK_PRIMARY_POSE_ID5646-
DOCK_PRIMARY_POSE_ID8320-
DOCK_PRIMARY_POSE_ID11137-
DOCK_PRIMARY_POSE_ID6300-
DOCK_PRIMARY_POSE_ID7026-
DOCK_PRIMARY_POSE_ID13832-
DOCK_PRIMARY_POSE_ID9104-
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_t01-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG228;A:CYS375;A:GLY195;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU227;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL336-
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:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR389-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1-
DOCK_SCORE-22.326000-
DOCK_SCORE-33.840900-
DOCK_SCORE-19.742800-
DOCK_SCORE-26.730000-
DOCK_SCORE-21.989900-
DOCK_SCORE-23.599400-
DOCK_SCORE-24.943700-
DOCK_SCORE-27.927400-
DOCK_SCORE_INTER-25.566800-
DOCK_SCORE_INTER-26.444900-
DOCK_SCORE_INTER-25.511400-
DOCK_SCORE_INTER-34.667200-
DOCK_SCORE_INTER-29.133900-
DOCK_SCORE_INTER-30.368000-
DOCK_SCORE_INTER-24.451700-
DOCK_SCORE_INTER-24.151500-
DOCK_SCORE_INTER_KCAL-6.106528-
DOCK_SCORE_INTER_KCAL-5.840191-
DOCK_SCORE_INTER_KCAL-6.958515-
DOCK_SCORE_INTER_KCAL-6.093296-
DOCK_SCORE_INTER_KCAL-6.316259-
DOCK_SCORE_INTER_KCAL-7.253275-
DOCK_SCORE_INTER_KCAL-5.768489-
DOCK_SCORE_INTER_KCAL-8.280122-
DOCK_SCORE_INTER_NORM-1.012270-
DOCK_SCORE_INTER_NORM-0.850379-
DOCK_SCORE_INTER_NORM-0.881496-
DOCK_SCORE_INTER_NORM-0.805050-
DOCK_SCORE_INTER_NORM-0.815055-
DOCK_SCORE_INTER_NORM-1.155570-
DOCK_SCORE_INTER_NORM-0.852226-
DOCK_SCORE_INTER_NORM-0.971128-
DOCK_SCORE_INTRA1.911960-
DOCK_SCORE_INTRA2.461770-
DOCK_SCORE_INTRA1.501130-
DOCK_SCORE_INTRA2.440560-
DOCK_SCORE_INTRA0.826256-
DOCK_SCORE_INTRA2.403840-
DOCK_SCORE_INTRA3.240830-
DOCK_SCORE_INTRA4.408680-
DOCK_SCORE_INTRA_KCAL0.197348-
DOCK_SCORE_INTRA_KCAL0.574148-
DOCK_SCORE_INTRA_KCAL0.456664-
DOCK_SCORE_INTRA_KCAL0.358539-
DOCK_SCORE_INTRA_KCAL1.052996-
DOCK_SCORE_INTRA_KCAL0.587984-
DOCK_SCORE_INTRA_KCAL0.774059-
DOCK_SCORE_INTRA_KCAL0.582918-
DOCK_SCORE_INTRA_NORM0.063732-
DOCK_SCORE_INTRA_NORM0.080128-
DOCK_SCORE_INTRA_NORM0.081352-
DOCK_SCORE_INTRA_NORM0.027542-
DOCK_SCORE_INTRA_NORM0.108028-
DOCK_SCORE_INTRA_NORM0.050038-
DOCK_SCORE_INTRA_NORM0.082059-
DOCK_SCORE_INTRA_NORM0.146956-
DOCK_SCORE_KCAL-5.252200-
DOCK_SCORE_KCAL-5.636622-
DOCK_SCORE_KCAL-6.384354-
DOCK_SCORE_KCAL-4.715489-
DOCK_SCORE_KCAL-8.082764-
DOCK_SCORE_KCAL-6.670348-
DOCK_SCORE_KCAL-5.957703-
DOCK_SCORE_KCAL-5.332476-
DOCK_SCORE_NORM-0.732996-
DOCK_SCORE_NORM-0.744199-
DOCK_SCORE_NORM-0.786647-
DOCK_SCORE_NORM-0.930914-
DOCK_SCORE_NORM-0.831458-
DOCK_SCORE_NORM-0.891000-
DOCK_SCORE_NORM-0.658094-
DOCK_SCORE_NORM-1.128030-
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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
DOCK_SOURCE_FORMULAC23H26N2O5-
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_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_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_LOGP4.137260-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_MW410.470000-
DOCK_SOURCE_NAMEMK155-
DOCK_SOURCE_NAMEMK155-
DOCK_SOURCE_NAMEMK155-
DOCK_SOURCE_NAMEMK155-
DOCK_SOURCE_NAMEMK155-
DOCK_SOURCE_NAMEMK155-
DOCK_SOURCE_NAMEMK155-
DOCK_SOURCE_NAMEMK155-
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_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_STRAIN_DELTA19.257965-
DOCK_STRAIN_DELTA11.008659-
DOCK_STRAIN_DELTA14.362697-
DOCK_STRAIN_DELTA13.857680-
DOCK_STRAIN_DELTA18.991535-
DOCK_STRAIN_DELTA14.038704-
DOCK_STRAIN_DELTA16.292088-
DOCK_STRAIN_DELTA11.941785-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT21-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT09-
DOCK_TARGETT17-
DOCK_TARGETT01-
EXACT_MASS410.1841719319999Da
FORMULAC23H26N2O5-
HBA7-
HBD3-
LOGP4.137260000000004-
MOL_WEIGHT410.47000000000014g/mol
QED_SCORE0.5547677678263254-
ROTATABLE_BONDS4-
TPSA108.84000000000002A^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
T01 T01 selection_import_t01 1
native pose available
 0.8171546905266917 -24.9437 16 0.76 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.25262528314132 -21.9899 13 0.72 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.393610264960986 -27.9274 15 0.79 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.6728153685243323 -26.73 13 0.93 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.509170011564179 -22.326 12 0.57 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.6097912474495737 -19.7428 8 0.53 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.8954333947123394 -23.5994 6 0.50 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.980686356420171 -33.8409 17 1.00 - Best 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
327 0.8171546905266917 -0.881496 -24.9437 2 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein contact clashes 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
252 1.25262528314132 -0.815055 -21.9899 5 19 13 0.72 0.40 0.40 0.25 - no geometry warning; 13 clashes; 4 protein contact clashes Open pose
T13 — T13 1 poses · report selection_import_t13
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
190 2.393610264960986 -1.01227 -27.9274 9 17 15 0.79 0.56 0.43 0.57 - no geometry warning; 13 clashes; 1 protein clash 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
274 2.6728153685243323 -0.971128 -26.73 9 17 13 0.93 0.42 0.56 0.75 - no geometry warning; 12 clashes; 1 protein clash Open pose
T09 — T09 1 poses · report selection_import_t09
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
228 3.509170011564179 -0.852226 -22.326 3 16 12 0.57 0.14 0.17 0.17 - no geometry warning; 13 clashes; 2 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
296 3.6097912474495737 -0.80505 -19.7428 6 12 8 0.53 0.00 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes 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
294 3.8954333947123394 -0.850379 -23.5994 8 19 6 0.50 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes 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
204 3.980686356420171 -1.15557 -33.8409 13 17 17 1.00 0.54 0.45 0.64 - no geometry warning; 13 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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