FAIRMol

MK154

ID 2852

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)(COCc1cc(CCc3ccc(O)c(O)c3)no1)O2

Formula: C26H31NO6 | MW: 453.5350000000002

LogP: 4.802360000000006 | TPSA: 105.18

HBA/HBD: 7/3 | RotB: 7

InChIKey: YHEQBQKXNKPGSS-SANMLTNESA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×3 Aryl ether Ether ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.929113-
DOCK_BASE_INTER_RANK-0.862298-
DOCK_BASE_INTER_RANK-0.881399-
DOCK_BASE_INTER_RANK-0.944617-
DOCK_BASE_INTER_RANK-0.568470-
DOCK_BASE_INTER_RANK-0.722835-
DOCK_BASE_INTER_RANK-0.788192-
DOCK_BASE_INTER_RANK-0.991721-
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_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT26.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK5.739278-
DOCK_FINAL_RANK2.676662-
DOCK_FINAL_RANK1.492029-
DOCK_FINAL_RANK2.841948-
DOCK_FINAL_RANK3.554734-
DOCK_FINAL_RANK3.786488-
DOCK_FINAL_RANK4.583896-
DOCK_FINAL_RANK5.278068-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1581-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2241-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER1671-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR4551-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU441-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO181-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL881-
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_OVERLAP0.610710-
DOCK_MAX_CLASH_OVERLAP0.610671-
DOCK_MAX_CLASH_OVERLAP0.610703-
DOCK_MAX_CLASH_OVERLAP0.610595-
DOCK_MAX_CLASH_OVERLAP0.610571-
DOCK_MAX_CLASH_OVERLAP0.610643-
DOCK_MAX_CLASH_OVERLAP0.610729-
DOCK_MAX_CLASH_OVERLAP0.674916-
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_RANK1.465115-
DOCK_PRE_RANK5.697726-
DOCK_PRE_RANK2.650567-
DOCK_PRE_RANK4.552891-
DOCK_PRE_RANK5.254579-
DOCK_PRE_RANK2.819381-
DOCK_PRE_RANK3.530424-
DOCK_PRE_RANK3.757288-
DOCK_PRIMARY_POSE_ID9870-
DOCK_PRIMARY_POSE_ID14464-
DOCK_PRIMARY_POSE_ID13188-
DOCK_PRIMARY_POSE_ID4320-
DOCK_PRIMARY_POSE_ID8319-
DOCK_PRIMARY_POSE_ID7025-
DOCK_PRIMARY_POSE_ID7664-
DOCK_PRIMARY_POSE_ID5645-
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_t11-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP158;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PRO275;A:SER167;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:LEU44;B:MET78;B:PRO18;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;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:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS220;A:LYS224;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASP129;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA77;B:ARG74;B:GLU82;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:VAL88-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCORE-25.261600-
DOCK_SCORE-28.387700-
DOCK_SCORE-22.331400-
DOCK_SCORE-19.563200-
DOCK_SCORE-15.777900-
DOCK_SCORE-25.473900-
DOCK_SCORE-27.141000-
DOCK_SCORE-23.810700-
DOCK_SCORE_INTER-18.759500-
DOCK_SCORE_INTER-32.726800-
DOCK_SCORE_INTER-28.455800-
DOCK_SCORE_INTER-29.086200-
DOCK_SCORE_INTER-31.172400-
DOCK_SCORE_INTER-26.010300-
DOCK_SCORE_INTER-23.853600-
DOCK_SCORE_INTER-30.660700-
DOCK_SCORE_INTER_KCAL-4.480632-
DOCK_SCORE_INTER_KCAL-7.445403-
DOCK_SCORE_INTER_KCAL-7.323186-
DOCK_SCORE_INTER_KCAL-6.212456-
DOCK_SCORE_INTER_KCAL-7.816665-
DOCK_SCORE_INTER_KCAL-6.796554-
DOCK_SCORE_INTER_KCAL-6.947123-
DOCK_SCORE_INTER_KCAL-5.697337-
DOCK_SCORE_INTER_NORM-0.722835-
DOCK_SCORE_INTER_NORM-0.944617-
DOCK_SCORE_INTER_NORM-0.568470-
DOCK_SCORE_INTER_NORM-0.929113-
DOCK_SCORE_INTER_NORM-0.788192-
DOCK_SCORE_INTER_NORM-0.991721-
DOCK_SCORE_INTER_NORM-0.862298-
DOCK_SCORE_INTER_NORM-0.881399-
DOCK_SCORE_INTRA2.947970-
DOCK_SCORE_INTRA6.447170-
DOCK_SCORE_INTRA7.361700-
DOCK_SCORE_INTRA3.524570-
DOCK_SCORE_INTRA2.273010-
DOCK_SCORE_INTRA1.522170-
DOCK_SCORE_INTRA5.585830-
DOCK_SCORE_INTRA3.194180-
DOCK_SCORE_INTRA_KCAL1.334153-
DOCK_SCORE_INTRA_KCAL0.841829-
DOCK_SCORE_INTRA_KCAL0.363564-
DOCK_SCORE_INTRA_KCAL1.758313-
DOCK_SCORE_INTRA_KCAL0.704111-
DOCK_SCORE_INTRA_KCAL0.542899-
DOCK_SCORE_INTRA_KCAL0.762917-
DOCK_SCORE_INTRA_KCAL1.539881-
DOCK_SCORE_INTRA_NORM0.068879-
DOCK_SCORE_INTRA_NORM0.195369-
DOCK_SCORE_INTRA_NORM0.169268-
DOCK_SCORE_INTRA_NORM0.106805-
DOCK_SCORE_INTRA_NORM0.046126-
DOCK_SCORE_INTRA_NORM0.096793-
DOCK_SCORE_INTRA_NORM0.223082-
DOCK_SCORE_INTRA_NORM0.089332-
DOCK_SCORE_KCAL-6.033632-
DOCK_SCORE_KCAL-5.333766-
DOCK_SCORE_KCAL-6.780289-
DOCK_SCORE_KCAL-6.084339-
DOCK_SCORE_KCAL-3.768488-
DOCK_SCORE_KCAL-6.482519-
DOCK_SCORE_KCAL-5.687090-
DOCK_SCORE_KCAL-4.672592-
DOCK_SCORE_NORM-0.676709-
DOCK_SCORE_NORM-0.860234-
DOCK_SCORE_NORM-0.765504-
DOCK_SCORE_NORM-0.592823-
DOCK_SCORE_NORM-0.721535-
DOCK_SCORE_NORM-0.478118-
DOCK_SCORE_NORM-0.771935-
DOCK_SCORE_NORM-0.822453-
DOCK_SCORE_RESTR0.087732-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.033655-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.001020-
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_NORM0.002659-
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_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
DOCK_SOURCE_FORMULAC26H31NO6-
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_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_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_LOGP4.802360-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_MW453.535000-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
DOCK_SOURCE_NAMEMK154-
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_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_SOURCE_TPSA105.180000-
DOCK_STRAIN_DELTA19.497600-
DOCK_STRAIN_DELTA23.013589-
DOCK_STRAIN_DELTA21.425337-
DOCK_STRAIN_DELTA30.428374-
DOCK_STRAIN_DELTA18.120897-
DOCK_STRAIN_DELTA20.833759-
DOCK_STRAIN_DELTA18.858771-
DOCK_STRAIN_DELTA24.208354-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT15-
DOCK_TARGETT22-
DOCK_TARGETT20-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT07-
DOCK_TARGETT11-
EXACT_MASS453.21513771199994Da
FORMULAC26H31NO6-
HBA7-
HBD3-
LOGP4.802360000000006-
MOL_WEIGHT453.5350000000002g/mol
QED_SCORE0.44129400693507564-
ROTATABLE_BONDS7-
TPSA105.18A^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
 1.4920287375308006 -23.8107 13 0.68 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.6766618478585213 -19.5632 12 0.67 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.841947707759492 -22.3314 11 0.85 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.5547341151590794 -28.3877 13 0.62 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.786488279726842 -15.7779 7 0.88 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.583895943610404 -25.2616 16 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 5.2780681559421225 -25.4739 12 0.63 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.73927763117588 -27.141 18 0.86 - 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
257 1.4920287375308006 -0.944617 -23.8107 4 17 13 0.68 0.33 0.20 0.20 - no geometry warning; 15 clashes; 5 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 21.4 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
251 2.6766618478585213 -0.788192 -19.5632 5 13 12 0.67 0.20 0.40 0.75 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.8 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
384 2.841947707759492 -0.722835 -22.3314 7 15 11 0.85 - - - - no geometry warning; 13 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
227 3.5547341151590794 -0.929113 -28.3877 7 17 13 0.62 0.43 0.50 0.50 - no geometry warning; 12 clashes; 2 protein clashes 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
309 3.786488279726842 -0.56847 -15.7779 6 13 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.0 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
212 4.583895943610404 -0.862298 -25.2616 8 20 16 1.00 0.42 0.50 0.60 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 24.2 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
189 5.2780681559421225 -0.881399 -25.4739 10 18 12 0.63 0.33 0.29 0.29 - no geometry warning; 13 clashes; 3 protein clashes 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
226 5.73927763117588 -0.991721 -27.141 12 26 18 0.86 0.33 0.36 0.36 - no geometry warning; 13 clashes; 3 protein clashes; high strain Δ 30.4 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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