FAIRMol

MK155

ID 734

DB SELECTIONThis 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-HSZRJFAPSA-N

Recognized patterns

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

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-0.872630-
DOCK_BASE_INTER_RANK-0.905764-
DOCK_BASE_INTER_RANK-0.764064-
DOCK_BASE_INTER_RANK-1.125010-
DOCK_BASE_INTER_RANK-1.086520-
DOCK_BASE_INTER_RANK-0.966775-
DOCK_BASE_INTER_RANK-0.804218-
DOCK_BASE_INTER_RANK-1.067590-
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_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.070612-
DOCK_FINAL_RANK2.046866-
DOCK_FINAL_RANK1.105027-
DOCK_FINAL_RANK2.911844-
DOCK_FINAL_RANK0.942188-
DOCK_FINAL_RANK4.188371-
DOCK_FINAL_RANK3.282264-
DOCK_FINAL_RANK4.564527-
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:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
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:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_OVERLAP0.611538-
DOCK_MAX_CLASH_OVERLAP0.611588-
DOCK_MAX_CLASH_OVERLAP0.611527-
DOCK_MAX_CLASH_OVERLAP0.611563-
DOCK_MAX_CLASH_OVERLAP0.611477-
DOCK_MAX_CLASH_OVERLAP0.611541-
DOCK_MAX_CLASH_OVERLAP0.611525-
DOCK_MAX_CLASH_OVERLAP0.611549-
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_RANK1.036840-
DOCK_PRE_RANK2.028158-
DOCK_PRE_RANK1.089184-
DOCK_PRE_RANK2.888241-
DOCK_PRE_RANK0.917153-
DOCK_PRE_RANK4.157439-
DOCK_PRE_RANK3.263601-
DOCK_PRE_RANK4.539944-
DOCK_PRIMARY_POSE_ID991-
DOCK_PRIMARY_POSE_ID1667-
DOCK_PRIMARY_POSE_ID3633-
DOCK_PRIMARY_POSE_ID4321-
DOCK_PRIMARY_POSE_ID4995-
DOCK_PRIMARY_POSE_ID7665-
DOCK_PRIMARY_POSE_ID11797-
DOCK_PRIMARY_POSE_ID14465-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t22-
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:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:TRP47;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211-
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:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;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:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ASN41;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU39;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
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-21.799100-
DOCK_SCORE-26.539700-
DOCK_SCORE-19.919900-
DOCK_SCORE-31.729300-
DOCK_SCORE-30.539400-
DOCK_SCORE-26.845800-
DOCK_SCORE-21.778100-
DOCK_SCORE-27.464800-
DOCK_SCORE_INTER-26.178900-
DOCK_SCORE_INTER-27.172900-
DOCK_SCORE_INTER-22.921900-
DOCK_SCORE_INTER-33.750300-
DOCK_SCORE_INTER-32.595500-
DOCK_SCORE_INTER-29.003300-
DOCK_SCORE_INTER-24.126500-
DOCK_SCORE_INTER-32.027700-
DOCK_SCORE_INTER_KCAL-6.252726-
DOCK_SCORE_INTER_KCAL-6.490138-
DOCK_SCORE_INTER_KCAL-5.474804-
DOCK_SCORE_INTER_KCAL-8.061124-
DOCK_SCORE_INTER_KCAL-7.785305-
DOCK_SCORE_INTER_KCAL-6.927322-
DOCK_SCORE_INTER_KCAL-5.762518-
DOCK_SCORE_INTER_KCAL-7.649688-
DOCK_SCORE_INTER_NORM-0.872630-
DOCK_SCORE_INTER_NORM-0.905764-
DOCK_SCORE_INTER_NORM-0.764064-
DOCK_SCORE_INTER_NORM-1.125010-
DOCK_SCORE_INTER_NORM-1.086520-
DOCK_SCORE_INTER_NORM-0.966775-
DOCK_SCORE_INTER_NORM-0.804218-
DOCK_SCORE_INTER_NORM-1.067590-
DOCK_SCORE_INTRA4.379750-
DOCK_SCORE_INTRA0.633251-
DOCK_SCORE_INTRA2.365770-
DOCK_SCORE_INTRA2.021000-
DOCK_SCORE_INTRA2.056100-
DOCK_SCORE_INTRA2.157490-
DOCK_SCORE_INTRA2.348430-
DOCK_SCORE_INTRA4.562950-
DOCK_SCORE_INTRA_KCAL1.046086-
DOCK_SCORE_INTRA_KCAL0.151249-
DOCK_SCORE_INTRA_KCAL0.565055-
DOCK_SCORE_INTRA_KCAL0.482708-
DOCK_SCORE_INTRA_KCAL0.491091-
DOCK_SCORE_INTRA_KCAL0.515308-
DOCK_SCORE_INTRA_KCAL0.560913-
DOCK_SCORE_INTRA_KCAL1.089842-
DOCK_SCORE_INTRA_NORM0.145992-
DOCK_SCORE_INTRA_NORM0.021108-
DOCK_SCORE_INTRA_NORM0.078859-
DOCK_SCORE_INTRA_NORM0.067366-
DOCK_SCORE_INTRA_NORM0.068537-
DOCK_SCORE_INTRA_NORM0.071916-
DOCK_SCORE_INTRA_NORM0.078281-
DOCK_SCORE_INTRA_NORM0.152098-
DOCK_SCORE_KCAL-5.206628-
DOCK_SCORE_KCAL-6.338901-
DOCK_SCORE_KCAL-4.757788-
DOCK_SCORE_KCAL-7.578416-
DOCK_SCORE_KCAL-7.294214-
DOCK_SCORE_KCAL-6.412012-
DOCK_SCORE_KCAL-5.201612-
DOCK_SCORE_KCAL-6.559858-
DOCK_SCORE_NORM-0.726638-
DOCK_SCORE_NORM-0.884656-
DOCK_SCORE_NORM-0.663998-
DOCK_SCORE_NORM-1.057640-
DOCK_SCORE_NORM-1.017980-
DOCK_SCORE_NORM-0.894859-
DOCK_SCORE_NORM-0.725937-
DOCK_SCORE_NORM-0.915492-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.636216-
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_NORM0.021207-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_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_FILET08_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_FILET22_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_DELTA25.953525-
DOCK_STRAIN_DELTA14.762587-
DOCK_STRAIN_DELTA11.898205-
DOCK_STRAIN_DELTA18.947825-
DOCK_STRAIN_DELTA20.048078-
DOCK_STRAIN_DELTA24.160902-
DOCK_STRAIN_DELTA14.720763-
DOCK_STRAIN_DELTA19.706572-
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_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT18-
DOCK_TARGETT22-
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
T08 T08 selection_import_t08 1
native pose available
 0.9421878815959558 -30.5394 10 0.53 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.070611567424537 -21.7991 16 0.76 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.1050271047072073 -19.9199 14 0.67 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.0468663424797895 -26.5397 8 0.40 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.9118442055019966 -31.7293 14 0.74 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.2822642479917032 -21.7781 10 0.77 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.18837115787037 -26.8458 16 1.00 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.564527394519201 -27.4648 15 0.71 - Best 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
254 0.9421878815959558 -1.08652 -30.5394 8 13 10 0.53 0.33 0.60 0.60 - no geometry warning; 12 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 20.0 Open 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
313 1.070611567424537 -0.87263 -21.7991 5 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 26.0 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
247 1.1050271047072073 -0.764064 -19.9199 3 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes 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
312 2.0468663424797895 -0.905764 -26.5397 3 12 8 0.40 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash 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
258 2.9118442055019966 -1.12501 -31.7293 4 16 14 0.74 0.17 0.40 0.40 - no geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context 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
276 3.2822642479917032 -0.804218 -21.7781 4 16 10 0.77 - - - - no geometry warning; 12 clashes; 2 protein 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
213 4.18837115787037 -0.966775 -26.8458 10 21 16 1.00 0.33 0.40 0.50 - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 24.2 Open pose
T22 — T22 1 poses · report selection_import_t22
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
227 4.564527394519201 -1.06759 -27.4648 12 16 15 0.71 0.40 0.45 0.45 - no geometry warning; 14 clashes; 3 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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