FAIRMol

MK153

ID 2730

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1cc(CCc3ccc(O)c(O)c3)no1)O2

Formula: C24H27NO5 | MW: 409.48200000000014

LogP: 4.742260000000006 | TPSA: 95.95

HBA/HBD: 6/3 | RotB: 4

InChIKey: PAFJVWWQSSAULE-DEOSSOPVSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×3 Aryl ether Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.020040-
DOCK_BASE_INTER_RANK-1.000630-
DOCK_BASE_INTER_RANK-1.014760-
DOCK_BASE_INTER_RANK-1.058170-
DOCK_BASE_INTER_RANK-0.950188-
DOCK_BASE_INTER_RANK-1.296720-
DOCK_BASE_INTER_RANK-1.090830-
DOCK_BASE_INTER_RANK-0.817119-
DOCK_BASE_INTER_RANK-0.759397-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK2.335241-
DOCK_FINAL_RANK3.111077-
DOCK_FINAL_RANK2.965678-
DOCK_FINAL_RANK3.952126-
DOCK_FINAL_RANK1.853410-
DOCK_FINAL_RANK2.797223-
DOCK_FINAL_RANK0.316385-
DOCK_FINAL_RANK4.149606-
DOCK_FINAL_RANK4.363632-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
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:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP3011-
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:PHE2381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
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:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612439-
DOCK_MAX_CLASH_OVERLAP0.612335-
DOCK_MAX_CLASH_OVERLAP0.612335-
DOCK_MAX_CLASH_OVERLAP0.612376-
DOCK_MAX_CLASH_OVERLAP0.612354-
DOCK_MAX_CLASH_OVERLAP0.612335-
DOCK_MAX_CLASH_OVERLAP0.612437-
DOCK_MAX_CLASH_OVERLAP0.612369-
DOCK_MAX_CLASH_OVERLAP0.612383-
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_POSE_COUNT1-
DOCK_PRE_RANK3.080000-
DOCK_PRE_RANK2.946197-
DOCK_PRE_RANK4.336886-
DOCK_PRE_RANK1.827060-
DOCK_PRE_RANK2.772461-
DOCK_PRE_RANK3.934108-
DOCK_PRE_RANK2.303894-
DOCK_PRE_RANK4.122689-
DOCK_PRE_RANK0.288951-
DOCK_PRIMARY_POSE_ID10522-
DOCK_PRIMARY_POSE_ID4994-
DOCK_PRIMARY_POSE_ID13830-
DOCK_PRIMARY_POSE_ID6298-
DOCK_PRIMARY_POSE_ID4319-
DOCK_PRIMARY_POSE_ID9869-
DOCK_PRIMARY_POSE_ID5644-
DOCK_PRIMARY_POSE_ID7024-
DOCK_PRIMARY_POSE_ID8318-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t15-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;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:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP88;A:GLU274;A:GLY199;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_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:LEU208;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSB:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
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:MET78;A:THR74;A:TYR49-
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:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2cc(C3CCc4ccccc4O3)on2)cc1-
DOCK_SCORE-27.799500-
DOCK_SCORE-24.108000-
DOCK_SCORE-28.692200-
DOCK_SCORE-21.549900-
DOCK_SCORE-26.540600-
DOCK_SCORE-20.717400-
DOCK_SCORE-22.734900-
DOCK_SCORE-25.972300-
DOCK_SCORE-32.318000-
DOCK_SCORE_INTER-30.018800-
DOCK_SCORE_INTER-22.781900-
DOCK_SCORE_INTER-24.513600-
DOCK_SCORE_INTER-32.724900-
DOCK_SCORE_INTER-31.745100-
DOCK_SCORE_INTER-30.601300-
DOCK_SCORE_INTER-30.442800-
DOCK_SCORE_INTER-38.901500-
DOCK_SCORE_INTER-28.505600-
DOCK_SCORE_INTER_KCAL-7.169870-
DOCK_SCORE_INTER_KCAL-9.291468-
DOCK_SCORE_INTER_KCAL-7.816211-
DOCK_SCORE_INTER_KCAL-7.308998-
DOCK_SCORE_INTER_KCAL-6.808449-
DOCK_SCORE_INTER_KCAL-7.582190-
DOCK_SCORE_INTER_KCAL-5.854975-
DOCK_SCORE_INTER_KCAL-5.441366-
DOCK_SCORE_INTER_KCAL-7.271141-
DOCK_SCORE_INTER_NORM-0.950188-
DOCK_SCORE_INTER_NORM-0.817119-
DOCK_SCORE_INTER_NORM-1.020040-
DOCK_SCORE_INTER_NORM-0.759397-
DOCK_SCORE_INTER_NORM-1.090830-
DOCK_SCORE_INTER_NORM-1.014760-
DOCK_SCORE_INTER_NORM-1.058170-
DOCK_SCORE_INTER_NORM-1.296720-
DOCK_SCORE_INTER_NORM-1.000630-
DOCK_SCORE_INTRA3.902140-
DOCK_SCORE_INTRA3.945650-
DOCK_SCORE_INTRA4.032660-
DOCK_SCORE_INTRA6.583530-
DOCK_SCORE_INTRA4.628950-
DOCK_SCORE_INTRA1.232010-
DOCK_SCORE_INTRA5.770760-
DOCK_SCORE_INTRA5.910870-
DOCK_SCORE_INTRA3.796170-
DOCK_SCORE_INTRA_KCAL0.932011-
DOCK_SCORE_INTRA_KCAL0.294261-
DOCK_SCORE_INTRA_KCAL1.378323-
DOCK_SCORE_INTRA_KCAL0.942403-
DOCK_SCORE_INTRA_KCAL0.906700-
DOCK_SCORE_INTRA_KCAL1.572450-
DOCK_SCORE_INTRA_KCAL1.411788-
DOCK_SCORE_INTRA_KCAL1.105606-
DOCK_SCORE_INTRA_KCAL0.963185-
DOCK_SCORE_INTRA_NORM0.192359-
DOCK_SCORE_INTRA_NORM0.126539-
DOCK_SCORE_INTRA_NORM0.134422-
DOCK_SCORE_INTRA_NORM0.131522-
DOCK_SCORE_INTRA_NORM0.219451-
DOCK_SCORE_INTRA_NORM0.197029-
DOCK_SCORE_INTRA_NORM0.154298-
DOCK_SCORE_INTRA_NORM0.130071-
DOCK_SCORE_INTRA_NORM0.041067-
DOCK_SCORE_KCAL-6.339116-
DOCK_SCORE_KCAL-6.853017-
DOCK_SCORE_KCAL-7.719025-
DOCK_SCORE_KCAL-5.430140-
DOCK_SCORE_KCAL-6.639799-
DOCK_SCORE_KCAL-5.147107-
DOCK_SCORE_KCAL-6.203380-
DOCK_SCORE_KCAL-4.948268-
DOCK_SCORE_KCAL-5.758099-
DOCK_SCORE_NORM-1.077270-
DOCK_SCORE_NORM-0.718330-
DOCK_SCORE_NORM-0.956408-
DOCK_SCORE_NORM-0.690580-
DOCK_SCORE_NORM-0.884688-
DOCK_SCORE_NORM-0.757829-
DOCK_SCORE_NORM-0.865745-
DOCK_SCORE_NORM-0.803599-
DOCK_SCORE_NORM-0.926649-
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_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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
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_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_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_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_LOGP4.742260-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_NAMEMK153-
DOCK_SOURCE_NAMEMK153-
DOCK_SOURCE_NAMEMK153-
DOCK_SOURCE_NAMEMK153-
DOCK_SOURCE_NAMEMK153-
DOCK_SOURCE_NAMEMK153-
DOCK_SOURCE_NAMEMK153-
DOCK_SOURCE_NAMEMK153-
DOCK_SOURCE_NAMEMK153-
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_RINGS4.000000-
DOCK_SOURCE_TPSA95.950000-
DOCK_SOURCE_TPSA95.950000-
DOCK_SOURCE_TPSA95.950000-
DOCK_SOURCE_TPSA95.950000-
DOCK_SOURCE_TPSA95.950000-
DOCK_SOURCE_TPSA95.950000-
DOCK_SOURCE_TPSA95.950000-
DOCK_SOURCE_TPSA95.950000-
DOCK_SOURCE_TPSA95.950000-
DOCK_STRAIN_DELTA15.475546-
DOCK_STRAIN_DELTA21.794869-
DOCK_STRAIN_DELTA21.427906-
DOCK_STRAIN_DELTA24.255152-
DOCK_STRAIN_DELTA21.305908-
DOCK_STRAIN_DELTA21.019647-
DOCK_STRAIN_DELTA14.106248-
DOCK_STRAIN_DELTA24.429666-
DOCK_STRAIN_DELTA19.842473-
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_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT10-
DOCK_TARGETT16-
DOCK_TARGETT13-
DOCK_TARGETT09-
DOCK_TARGETT07-
DOCK_TARGETT21-
DOCK_TARGETT15-
DOCK_TARGETT08-
EXACT_MASS409.18892296399997Da
FORMULAC24H27NO5-
HBA6-
HBD3-
LOGP4.742260000000006-
MOL_WEIGHT409.48200000000014g/mol
QED_SCORE0.5387017626991433-
ROTATABLE_BONDS4-
TPSA95.95A^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
 0.31638489365544653 -32.318 16 0.84 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.8534100571059364 -28.6922 9 0.47 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.335241481496056 -27.7995 15 0.79 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.797223121583977 -25.9723 12 0.57 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.9656784107887395 -20.7174 7 0.54 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.111077451899158 -21.5499 5 0.42 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.9521264673394088 -22.7349 13 0.72 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.149605552322236 -26.5406 13 0.93 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.363632399401475 -24.108 17 1.00 - 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
256 0.31638489365544653 -1.29672 -32.318 6 16 16 0.84 0.33 0.20 0.20 - no geometry warning; 11 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 21.8 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
253 1.8534100571059364 -1.09083 -28.6922 14 11 9 0.47 0.83 0.80 0.80 - no geometry warning; 12 clashes; 1 protein clash; 5 cofactor-context clashes; moderate strain Δ 21.0 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
188 2.335241481496056 -1.05817 -27.7995 9 18 15 0.79 0.56 0.43 0.57 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.4 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
226 2.797223121583977 -1.02004 -25.9723 4 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 15 clashes; 2 protein clashes 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
383 2.9656784107887395 -0.817119 -20.7174 8 10 7 0.54 - - - - no geometry warning; 11 clashes; 1 protein clash Open pose
T16 — T16 1 poses · report selection_import_t16
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
357 3.111077451899158 -0.759397 -21.5499 5 14 5 0.42 - - - - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 24.3 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
250 3.9521264673394088 -0.950188 -22.7349 7 19 13 0.72 0.60 0.60 0.75 - no geometry warning; 12 clashes; 3 protein clashes 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
272 4.149605552322236 -1.01476 -26.5406 10 16 13 0.93 0.42 0.56 0.75 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 21.4 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
202 4.363632399401475 -1.00063 -24.108 9 18 17 1.00 0.38 0.45 0.64 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 21.3 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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