FAIRMol

MK214

ID 716

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)(c1cn(CCc3cc(O)cc(O)c3)nn1)O2

Formula: C23H27N3O4 | MW: 409.48600000000016

LogP: 3.8032600000000025 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 4

InChIKey: QCXZLXBBBWJSAI-QHCPKHFHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

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

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.870388-
DOCK_BASE_INTER_RANK-0.906194-
DOCK_BASE_INTER_RANK-1.223980-
DOCK_BASE_INTER_RANK-0.733449-
DOCK_BASE_INTER_RANK-0.767600-
DOCK_BASE_INTER_RANK-0.904519-
DOCK_BASE_INTER_RANK-1.389810-
DOCK_BASE_INTER_RANK-0.794253-
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_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK1.596065-
DOCK_FINAL_RANK2.996589-
DOCK_FINAL_RANK0.846348-
DOCK_FINAL_RANK3.409613-
DOCK_FINAL_RANK2.169776-
DOCK_FINAL_RANK4.281443-
DOCK_FINAL_RANK1.304525-
DOCK_FINAL_RANK1.602426-
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:ALA1701-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
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:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2241-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:HIS2671-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.611553-
DOCK_MAX_CLASH_OVERLAP0.611549-
DOCK_MAX_CLASH_OVERLAP0.611515-
DOCK_MAX_CLASH_OVERLAP0.611491-
DOCK_MAX_CLASH_OVERLAP0.611475-
DOCK_MAX_CLASH_OVERLAP0.611500-
DOCK_MAX_CLASH_OVERLAP0.611481-
DOCK_MAX_CLASH_OVERLAP0.611454-
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_RANK0.826329-
DOCK_PRE_RANK4.255563-
DOCK_PRE_RANK3.384350-
DOCK_PRE_RANK1.582913-
DOCK_PRE_RANK2.971109-
DOCK_PRE_RANK2.149295-
DOCK_PRE_RANK1.570707-
DOCK_PRE_RANK1.282442-
DOCK_PRIMARY_POSE_ID11806-
DOCK_PRIMARY_POSE_ID1004-
DOCK_PRIMARY_POSE_ID7036-
DOCK_PRIMARY_POSE_ID5003-
DOCK_PRIMARY_POSE_ID7684-
DOCK_PRIMARY_POSE_ID11152-
DOCK_PRIMARY_POSE_ID4332-
DOCK_PRIMARY_POSE_ID9875-
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_t15-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t02-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR408;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;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:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY15;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:ARG331;A:FAD501;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-20.188900-
DOCK_SCORE-31.534600-
DOCK_SCORE-22.376600-
DOCK_SCORE-21.137700-
DOCK_SCORE-18.329400-
DOCK_SCORE-21.667800-
DOCK_SCORE-38.518700-
DOCK_SCORE-24.047700-
DOCK_SCORE_INTER-27.185800-
DOCK_SCORE_INTER-23.827600-
DOCK_SCORE_INTER-41.694200-
DOCK_SCORE_INTER-22.003500-
DOCK_SCORE_INTER-27.135600-
DOCK_SCORE_INTER-26.111600-
DOCK_SCORE_INTER-36.719500-
DOCK_SCORE_INTER-23.028000-
DOCK_SCORE_INTER_KCAL-6.481230-
DOCK_SCORE_INTER_KCAL-5.500146-
DOCK_SCORE_INTER_KCAL-6.236651-
DOCK_SCORE_INTER_KCAL-8.770306-
DOCK_SCORE_INTER_KCAL-5.255448-
DOCK_SCORE_INTER_KCAL-9.958493-
DOCK_SCORE_INTER_KCAL-5.691127-
DOCK_SCORE_INTER_KCAL-6.493220-
DOCK_SCORE_INTER_NORM-0.904519-
DOCK_SCORE_INTER_NORM-0.906194-
DOCK_SCORE_INTER_NORM-0.767600-
DOCK_SCORE_INTER_NORM-1.223980-
DOCK_SCORE_INTER_NORM-0.733449-
DOCK_SCORE_INTER_NORM-1.389810-
DOCK_SCORE_INTER_NORM-0.870388-
DOCK_SCORE_INTER_NORM-0.794253-
DOCK_SCORE_INTRA5.498190-
DOCK_SCORE_INTRA4.809210-
DOCK_SCORE_INTRA5.184830-
DOCK_SCORE_INTRA1.890300-
DOCK_SCORE_INTRA4.443860-
DOCK_SCORE_INTRA3.087850-
DOCK_SCORE_INTRA3.175430-
DOCK_SCORE_INTRA1.814620-
DOCK_SCORE_INTRA_KCAL0.433415-
DOCK_SCORE_INTRA_KCAL0.451491-
DOCK_SCORE_INTRA_KCAL1.148661-
DOCK_SCORE_INTRA_KCAL0.758439-
DOCK_SCORE_INTRA_KCAL0.737521-
DOCK_SCORE_INTRA_KCAL1.061398-
DOCK_SCORE_INTRA_KCAL1.313221-
DOCK_SCORE_INTRA_KCAL1.238376-
DOCK_SCORE_INTRA_NORM0.183273-
DOCK_SCORE_INTRA_NORM0.172828-
DOCK_SCORE_INTRA_NORM0.063010-
DOCK_SCORE_INTRA_NORM0.105848-
DOCK_SCORE_INTRA_NORM0.160307-
DOCK_SCORE_INTRA_NORM0.102928-
DOCK_SCORE_INTRA_NORM0.148129-
DOCK_SCORE_INTRA_NORM0.060487-
DOCK_SCORE_KCAL-7.531913-
DOCK_SCORE_KCAL-5.344561-
DOCK_SCORE_KCAL-9.200037-
DOCK_SCORE_KCAL-4.822038-
DOCK_SCORE_KCAL-5.175267-
DOCK_SCORE_KCAL-4.377904-
DOCK_SCORE_KCAL-5.743697-
DOCK_SCORE_KCAL-5.048655-
DOCK_SCORE_NORM-1.051150-
DOCK_SCORE_NORM-1.283960-
DOCK_SCORE_NORM-0.722259-
DOCK_SCORE_NORM-0.610979-
DOCK_SCORE_NORM-0.672962-
DOCK_SCORE_NORM-0.745886-
DOCK_SCORE_NORM-0.704590-
DOCK_SCORE_NORM-0.801591-
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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
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_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
DOCK_SOURCE_NAMEMK214-
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_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA15.504522-
DOCK_STRAIN_DELTA20.676879-
DOCK_STRAIN_DELTA20.381089-
DOCK_STRAIN_DELTA20.290332-
DOCK_STRAIN_DELTA15.958440-
DOCK_STRAIN_DELTA16.365709-
DOCK_STRAIN_DELTA20.218961-
DOCK_STRAIN_DELTA17.724502-
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_TARGETT12-
DOCK_TARGETT02-
DOCK_TARGETT18-
DOCK_TARGETT11-
DOCK_TARGETT17-
DOCK_TARGETT15-
DOCK_TARGETT08-
DOCK_TARGETT07-
EXACT_MASS409.20015634400005Da
FORMULAC23H27N3O4-
HBA6-
HBD3-
LOGP3.8032600000000025-
MOL_WEIGHT409.48600000000016g/mol
QED_SCORE0.6059275359886755-
ROTATABLE_BONDS4-
TPSA100.63000000000001A^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
T02 T02 selection_import_t02 1
native pose available
 0.8463483689542309 -21.6678 17 0.81 - Best pose
T12 T12 selection_import_t12 1
native pose available
 1.304524843400454 -22.3766 15 0.94 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.5960647736233116 -20.1889 7 0.54 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.6024263538927392 -38.5187 16 0.84 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.1697761990306184 -24.0477 13 0.72 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.996589456804839 -31.5346 14 0.74 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.4096127523200597 -21.1377 7 0.58 - Best pose
T15 T15 selection_import_t15 1
native pose available
 4.281442896893412 -18.3294 8 0.62 - Best pose
T02 — T02 1 poses · report selection_import_t02
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
326 0.8463483689542309 -0.870388 -21.6678 2 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein contact clashes 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
232 1.304524843400454 -0.906194 -22.3766 10 20 15 0.94 0.42 0.50 0.50 - no geometry warning; 12 clashes; 5 protein contact clashes Open 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
285 1.5960647736233116 -0.733449 -20.1889 6 13 7 0.54 - - - - no geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 20.3 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
269 1.6024263538927392 -1.38981 -38.5187 6 19 16 0.84 0.33 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash 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
262 2.1697761990306184 -0.904519 -24.0477 6 20 13 0.72 0.60 0.60 0.75 - no geometry warning; 13 clashes; 1 protein clash 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
262 2.996589456804839 -1.22398 -31.5346 8 18 14 0.74 0.33 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 20.4 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
309 3.4096127523200597 -0.7676 -21.1377 6 15 7 0.58 1.00 1.00 1.00 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.2 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
389 4.281442896893412 -0.794253 -18.3294 8 14 8 0.62 - - - - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 20.7 Open pose
Loading PharmaFP-250 analysis…

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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