FAIRMol

MK210

ID 350

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)(CCCc1cn(CCc3ccc(O)c(O)c3)nn1)O2

Formula: C26H33N3O4 | MW: 451.5670000000002

LogP: 4.669460000000006 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: DQLKMOCUFPLERO-AREMUKBSSA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone 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-0.787785-
DOCK_BASE_INTER_RANK-0.795495-
DOCK_BASE_INTER_RANK-0.850870-
DOCK_BASE_INTER_RANK-0.879267-
DOCK_BASE_INTER_RANK-0.900912-
DOCK_BASE_INTER_RANK-0.730767-
DOCK_BASE_INTER_RANK-0.611091-
DOCK_BASE_INTER_RANK-0.771278-
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_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.109182-
DOCK_FINAL_RANK1.307048-
DOCK_FINAL_RANK1.429354-
DOCK_FINAL_RANK2.994404-
DOCK_FINAL_RANK3.252875-
DOCK_FINAL_RANK5.387160-
DOCK_FINAL_RANK3.791312-
DOCK_FINAL_RANK2.838446-
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:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN2231-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
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:HIS3591-
DOCK_IFP::A:ILE1011-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR4551-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
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:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU441-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO181-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_OVERLAP0.611267-
DOCK_MAX_CLASH_OVERLAP0.611247-
DOCK_MAX_CLASH_OVERLAP0.611301-
DOCK_MAX_CLASH_OVERLAP0.611240-
DOCK_MAX_CLASH_OVERLAP0.611262-
DOCK_MAX_CLASH_OVERLAP0.611321-
DOCK_MAX_CLASH_OVERLAP0.611351-
DOCK_MAX_CLASH_OVERLAP0.611297-
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_RANK2.085598-
DOCK_PRE_RANK1.275449-
DOCK_PRE_RANK1.401322-
DOCK_PRE_RANK2.951055-
DOCK_PRE_RANK3.219370-
DOCK_PRE_RANK5.351986-
DOCK_PRE_RANK3.767010-
DOCK_PRE_RANK2.794543-
DOCK_PRIMARY_POSE_ID332-
DOCK_PRIMARY_POSE_ID1000-
DOCK_PRIMARY_POSE_ID5657-
DOCK_PRIMARY_POSE_ID6303-
DOCK_PRIMARY_POSE_ID7680-
DOCK_PRIMARY_POSE_ID11148-
DOCK_PRIMARY_POSE_ID13194-
DOCK_PRIMARY_POSE_ID13838-
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_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
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:PRO26;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
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:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:LEU44;B:PRO18;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG361;A:ASN223;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:ILE378;A:LEU227;A:LEU332;A:LEU377;A:PHE198;A:PHE230;A:THR360;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397;A:THR473;A:TYR455-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:ILE101;A:MET98;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_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-21.167500-
DOCK_SCORE-22.144300-
DOCK_SCORE-24.966100-
DOCK_SCORE-22.142700-
DOCK_SCORE-26.718700-
DOCK_SCORE-19.835400-
DOCK_SCORE-14.323700-
DOCK_SCORE-19.461100-
DOCK_SCORE_INTER-25.996900-
DOCK_SCORE_INTER-26.251300-
DOCK_SCORE_INTER-28.078700-
DOCK_SCORE_INTER-29.015800-
DOCK_SCORE_INTER-29.730100-
DOCK_SCORE_INTER-24.115300-
DOCK_SCORE_INTER-20.166000-
DOCK_SCORE_INTER-25.452200-
DOCK_SCORE_INTER_KCAL-6.209256-
DOCK_SCORE_INTER_KCAL-6.270018-
DOCK_SCORE_INTER_KCAL-6.706485-
DOCK_SCORE_INTER_KCAL-6.930308-
DOCK_SCORE_INTER_KCAL-7.100915-
DOCK_SCORE_INTER_KCAL-5.759843-
DOCK_SCORE_INTER_KCAL-4.816568-
DOCK_SCORE_INTER_KCAL-6.079156-
DOCK_SCORE_INTER_NORM-0.787785-
DOCK_SCORE_INTER_NORM-0.795495-
DOCK_SCORE_INTER_NORM-0.850870-
DOCK_SCORE_INTER_NORM-0.879267-
DOCK_SCORE_INTER_NORM-0.900912-
DOCK_SCORE_INTER_NORM-0.730767-
DOCK_SCORE_INTER_NORM-0.611091-
DOCK_SCORE_INTER_NORM-0.771278-
DOCK_SCORE_INTRA4.829370-
DOCK_SCORE_INTRA4.107020-
DOCK_SCORE_INTRA3.112640-
DOCK_SCORE_INTRA6.873080-
DOCK_SCORE_INTRA3.011440-
DOCK_SCORE_INTRA4.279950-
DOCK_SCORE_INTRA5.817210-
DOCK_SCORE_INTRA5.991030-
DOCK_SCORE_INTRA_KCAL1.153476-
DOCK_SCORE_INTRA_KCAL0.980945-
DOCK_SCORE_INTRA_KCAL0.743442-
DOCK_SCORE_INTRA_KCAL1.641608-
DOCK_SCORE_INTRA_KCAL0.719270-
DOCK_SCORE_INTRA_KCAL1.022249-
DOCK_SCORE_INTRA_KCAL1.389417-
DOCK_SCORE_INTRA_KCAL1.430934-
DOCK_SCORE_INTRA_NORM0.146344-
DOCK_SCORE_INTRA_NORM0.124455-
DOCK_SCORE_INTRA_NORM0.094322-
DOCK_SCORE_INTRA_NORM0.208275-
DOCK_SCORE_INTRA_NORM0.091256-
DOCK_SCORE_INTRA_NORM0.129696-
DOCK_SCORE_INTRA_NORM0.176279-
DOCK_SCORE_INTRA_NORM0.181546-
DOCK_SCORE_KCAL-5.055773-
DOCK_SCORE_KCAL-5.289077-
DOCK_SCORE_KCAL-5.963053-
DOCK_SCORE_KCAL-5.288695-
DOCK_SCORE_KCAL-6.381655-
DOCK_SCORE_KCAL-4.737606-
DOCK_SCORE_KCAL-3.421158-
DOCK_SCORE_KCAL-4.648206-
DOCK_SCORE_NORM-0.641440-
DOCK_SCORE_NORM-0.671040-
DOCK_SCORE_NORM-0.756547-
DOCK_SCORE_NORM-0.670992-
DOCK_SCORE_NORM-0.809657-
DOCK_SCORE_NORM-0.601072-
DOCK_SCORE_NORM-0.434052-
DOCK_SCORE_NORM-0.589732-
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_RESTR0.025094-
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_NORM0.000760-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
DOCK_SOURCE_FORMULAC26H33N3O4-
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_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_LOGP4.669460-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_MW451.567000-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
DOCK_SOURCE_NAMEMK210-
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_DELTA18.932728-
DOCK_STRAIN_DELTA24.591639-
DOCK_STRAIN_DELTA22.213434-
DOCK_STRAIN_DELTA31.390405-
DOCK_STRAIN_DELTA25.789972-
DOCK_STRAIN_DELTA26.803794-
DOCK_STRAIN_DELTA19.490495-
DOCK_STRAIN_DELTA31.682317-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS451.247106536Da
FORMULAC26H33N3O4-
HBA6-
HBD3-
LOGP4.669460000000006-
MOL_WEIGHT451.5670000000002g/mol
QED_SCORE0.4515008496535486-
ROTATABLE_BONDS7-
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
 1.3070478662876737 -22.1443 14 0.67 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.429353830046023 -24.9661 14 0.67 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.109182079251565 -21.1675 16 0.76 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.8384458484406365 -19.4611 13 0.93 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.994404326852969 -22.1427 17 1.00 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.25287543334116 -26.7187 15 0.94 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.7913116092188326 -14.3237 8 1.00 - Best pose
T17 T17 selection_import_t17 1
native pose available
 5.387160225431737 -19.8354 5 0.42 - 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
322 1.3070478662876737 -0.795495 -22.1443 7 17 14 0.67 0.60 0.60 0.60 - no geometry warning; 12 clashes; 4 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 24.6 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
239 1.429353830046023 -0.85087 -24.9661 9 18 14 0.67 0.29 0.33 0.33 - no geometry warning; 11 clashes; 6 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.2 Open 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
332 2.109182079251565 -0.787785 -21.1675 4 19 16 0.76 0.00 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context 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
280 2.8384458484406365 -0.771278 -19.4611 11 18 13 0.93 0.42 0.56 0.50 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.7 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
207 2.994404326852969 -0.879267 -22.1427 11 17 17 1.00 0.38 0.45 0.55 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.4 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
228 3.25287543334116 -0.900912 -26.7187 12 18 15 0.94 0.50 0.60 0.70 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 25.8 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
315 3.7913116092188326 -0.611091 -14.3237 5 14 8 1.00 0.00 0.00 0.00 - no geometry warning; 13 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
305 5.387160225431737 -0.730767 -19.8354 6 18 5 0.42 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein clashes; moderate strain Δ 26.8 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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