FAIRMol

MK217

ID 892

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)s1)O2

Formula: C23H26N2O4S | MW: 426.5380000000001

LogP: 4.605760000000005 | TPSA: 95.70000000000002

HBA/HBD: 7/3 | RotB: 4

InChIKey: HOGJTWUCCHHPKQ-QHCPKHFHSA-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 ×2 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-0.854583-
DOCK_BASE_INTER_RANK-0.810430-
DOCK_BASE_INTER_RANK-1.342810-
DOCK_BASE_INTER_RANK-1.213550-
DOCK_BASE_INTER_RANK-1.074790-
DOCK_BASE_INTER_RANK-0.951662-
DOCK_BASE_INTER_RANK-0.863187-
DOCK_BASE_INTER_RANK-1.021010-
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_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.114435-
DOCK_FINAL_RANK1.339232-
DOCK_FINAL_RANK0.333299-
DOCK_FINAL_RANK1.574676-
DOCK_FINAL_RANK1.983765-
DOCK_FINAL_RANK1.634412-
DOCK_FINAL_RANK4.111083-
DOCK_FINAL_RANK2.915809-
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:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1011-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
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:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
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_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_OVERLAP0.610676-
DOCK_MAX_CLASH_OVERLAP0.610679-
DOCK_MAX_CLASH_OVERLAP0.610646-
DOCK_MAX_CLASH_OVERLAP0.610635-
DOCK_MAX_CLASH_OVERLAP0.610697-
DOCK_MAX_CLASH_OVERLAP0.610635-
DOCK_MAX_CLASH_OVERLAP0.610700-
DOCK_MAX_CLASH_OVERLAP0.610634-
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_RANK2.092952-
DOCK_PRE_RANK1.299582-
DOCK_PRE_RANK0.300755-
DOCK_PRE_RANK1.545428-
DOCK_PRE_RANK1.952732-
DOCK_PRE_RANK1.608547-
DOCK_PRE_RANK4.085231-
DOCK_PRE_RANK2.892176-
DOCK_PRIMARY_POSE_ID1006-
DOCK_PRIMARY_POSE_ID3644-
DOCK_PRIMARY_POSE_ID4334-
DOCK_PRIMARY_POSE_ID5005-
DOCK_PRIMARY_POSE_ID5664-
DOCK_PRIMARY_POSE_ID7039-
DOCK_PRIMARY_POSE_ID9119-
DOCK_PRIMARY_POSE_ID13845-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:VAL116-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;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: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_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: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_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG50;A:ASN20;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LYS51;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:ILE101;A:MET98;A:TYR94;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)s2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)s2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)s2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)s2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)s2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)s2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)s2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CCc4ccccc4O3)s2)cc1-
DOCK_SCORE-25.347100-
DOCK_SCORE-19.244300-
DOCK_SCORE-36.348000-
DOCK_SCORE-30.947300-
DOCK_SCORE-29.142900-
DOCK_SCORE-25.715200-
DOCK_SCORE-20.016300-
DOCK_SCORE-25.520600-
DOCK_SCORE_INTER-25.637500-
DOCK_SCORE_INTER-24.312900-
DOCK_SCORE_INTER-40.284300-
DOCK_SCORE_INTER-36.406400-
DOCK_SCORE_INTER-32.243700-
DOCK_SCORE_INTER-28.549900-
DOCK_SCORE_INTER-25.895600-
DOCK_SCORE_INTER-30.630400-
DOCK_SCORE_INTER_KCAL-6.123414-
DOCK_SCORE_INTER_KCAL-5.807039-
DOCK_SCORE_INTER_KCAL-9.621744-
DOCK_SCORE_INTER_KCAL-8.695523-
DOCK_SCORE_INTER_KCAL-7.701279-
DOCK_SCORE_INTER_KCAL-6.819029-
DOCK_SCORE_INTER_KCAL-6.185060-
DOCK_SCORE_INTER_KCAL-7.315949-
DOCK_SCORE_INTER_NORM-0.854583-
DOCK_SCORE_INTER_NORM-0.810430-
DOCK_SCORE_INTER_NORM-1.342810-
DOCK_SCORE_INTER_NORM-1.213550-
DOCK_SCORE_INTER_NORM-1.074790-
DOCK_SCORE_INTER_NORM-0.951662-
DOCK_SCORE_INTER_NORM-0.863187-
DOCK_SCORE_INTER_NORM-1.021010-
DOCK_SCORE_INTRA0.290421-
DOCK_SCORE_INTRA5.068630-
DOCK_SCORE_INTRA3.936240-
DOCK_SCORE_INTRA5.459110-
DOCK_SCORE_INTRA3.100710-
DOCK_SCORE_INTRA2.834660-
DOCK_SCORE_INTRA5.879320-
DOCK_SCORE_INTRA5.109710-
DOCK_SCORE_INTRA_KCAL0.069366-
DOCK_SCORE_INTRA_KCAL1.210622-
DOCK_SCORE_INTRA_KCAL0.940155-
DOCK_SCORE_INTRA_KCAL1.303887-
DOCK_SCORE_INTRA_KCAL0.740592-
DOCK_SCORE_INTRA_KCAL0.677047-
DOCK_SCORE_INTRA_KCAL1.404252-
DOCK_SCORE_INTRA_KCAL1.220434-
DOCK_SCORE_INTRA_NORM0.009681-
DOCK_SCORE_INTRA_NORM0.168954-
DOCK_SCORE_INTRA_NORM0.131208-
DOCK_SCORE_INTRA_NORM0.181970-
DOCK_SCORE_INTRA_NORM0.103357-
DOCK_SCORE_INTRA_NORM0.094489-
DOCK_SCORE_INTRA_NORM0.195977-
DOCK_SCORE_INTRA_NORM0.170324-
DOCK_SCORE_KCAL-6.054053-
DOCK_SCORE_KCAL-4.596424-
DOCK_SCORE_KCAL-8.681574-
DOCK_SCORE_KCAL-7.391639-
DOCK_SCORE_KCAL-6.960665-
DOCK_SCORE_KCAL-6.141973-
DOCK_SCORE_KCAL-4.780813-
DOCK_SCORE_KCAL-6.095493-
DOCK_SCORE_NORM-0.844902-
DOCK_SCORE_NORM-0.641476-
DOCK_SCORE_NORM-1.211600-
DOCK_SCORE_NORM-1.031580-
DOCK_SCORE_NORM-0.971431-
DOCK_SCORE_NORM-0.857173-
DOCK_SCORE_NORM-0.667210-
DOCK_SCORE_NORM-0.850688-
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_FILET02_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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H26N2O4S-
DOCK_SOURCE_FORMULAC23H26N2O4S-
DOCK_SOURCE_FORMULAC23H26N2O4S-
DOCK_SOURCE_FORMULAC23H26N2O4S-
DOCK_SOURCE_FORMULAC23H26N2O4S-
DOCK_SOURCE_FORMULAC23H26N2O4S-
DOCK_SOURCE_FORMULAC23H26N2O4S-
DOCK_SOURCE_FORMULAC23H26N2O4S-
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_LOGP4.605760-
DOCK_SOURCE_LOGP4.605760-
DOCK_SOURCE_LOGP4.605760-
DOCK_SOURCE_LOGP4.605760-
DOCK_SOURCE_LOGP4.605760-
DOCK_SOURCE_LOGP4.605760-
DOCK_SOURCE_LOGP4.605760-
DOCK_SOURCE_LOGP4.605760-
DOCK_SOURCE_MW426.538000-
DOCK_SOURCE_MW426.538000-
DOCK_SOURCE_MW426.538000-
DOCK_SOURCE_MW426.538000-
DOCK_SOURCE_MW426.538000-
DOCK_SOURCE_MW426.538000-
DOCK_SOURCE_MW426.538000-
DOCK_SOURCE_MW426.538000-
DOCK_SOURCE_NAMEMK217-
DOCK_SOURCE_NAMEMK217-
DOCK_SOURCE_NAMEMK217-
DOCK_SOURCE_NAMEMK217-
DOCK_SOURCE_NAMEMK217-
DOCK_SOURCE_NAMEMK217-
DOCK_SOURCE_NAMEMK217-
DOCK_SOURCE_NAMEMK217-
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_TPSA95.700000-
DOCK_SOURCE_TPSA95.700000-
DOCK_SOURCE_TPSA95.700000-
DOCK_SOURCE_TPSA95.700000-
DOCK_SOURCE_TPSA95.700000-
DOCK_SOURCE_TPSA95.700000-
DOCK_SOURCE_TPSA95.700000-
DOCK_SOURCE_TPSA95.700000-
DOCK_STRAIN_DELTA17.225115-
DOCK_STRAIN_DELTA29.384770-
DOCK_STRAIN_DELTA25.190746-
DOCK_STRAIN_DELTA23.045737-
DOCK_STRAIN_DELTA24.226292-
DOCK_STRAIN_DELTA20.665647-
DOCK_STRAIN_DELTA20.656183-
DOCK_STRAIN_DELTA18.971615-
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_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT21-
EXACT_MASS426.1613283119999Da
FORMULAC23H26N2O4S-
HBA7-
HBD3-
LOGP4.605760000000005-
MOL_WEIGHT426.5380000000001g/mol
QED_SCORE0.5276192945952703-
ROTATABLE_BONDS4-
TPSA95.70000000000002A^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
 0.33329873631733 -36.348 14 0.74 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.3392324839671519 -19.2443 13 0.62 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.5746756141716811 -30.9473 16 0.84 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.6344119354406168 -25.7152 12 0.67 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.983765066084416 -29.1429 12 0.57 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.1144353827617395 -25.3471 14 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.915809060586571 -25.5206 14 1.00 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.111083386289892 -20.0163 7 0.47 - 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
271 0.33329873631733 -1.34281 -36.348 7 18 14 0.74 0.33 0.20 0.20 - no geometry warning; 12 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 25.2 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
258 1.3392324839671519 -0.81043 -19.2443 4 18 13 0.62 0.20 0.25 0.25 - no geometry warning; 14 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 29.4 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
264 1.5746756141716811 -1.21355 -30.9473 7 16 16 0.84 0.50 0.40 0.40 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.0 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
265 1.6344119354406168 -0.951662 -25.7152 6 12 12 0.67 0.40 0.40 0.50 - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 20.7 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
246 1.983765066084416 -1.07479 -29.1429 4 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 24.2 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
328 2.1144353827617395 -0.854583 -25.3471 2 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein 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
287 2.915809060586571 -1.02101 -25.5206 12 18 14 1.00 0.58 0.67 0.62 - no geometry warning; 11 clashes; 1 protein clash Open pose
T14 — T14 1 poses · report selection_import_t14
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
311 4.111083386289892 -0.863187 -20.0163 8 14 7 0.47 0.17 0.20 0.20 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 20.7 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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