FAIRMol

Z29514151

ID 219

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1

Formula: C23H24N2O6S | MW: 456.5200000000003

LogP: 2.588020000000001 | TPSA: 89.29

HBA/HBD: 6/- | RotB: 4

InChIKey: HJVYLFAPJPGKEE-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol Sulfonamide bioisostere N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×6 Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam Sulfonamide Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Furan Benzofuran Benzodioxane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.803251-
DOCK_BASE_INTER_RANK-0.817321-
DOCK_BASE_INTER_RANK-0.788684-
DOCK_BASE_INTER_RANK-1.026660-
DOCK_BASE_INTER_RANK-1.003450-
DOCK_BASE_INTER_RANK-0.768862-
DOCK_BASE_INTER_RANK-0.943214-
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_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK1.567578-
DOCK_FINAL_RANK1.955063-
DOCK_FINAL_RANK2.466508-
DOCK_FINAL_RANK0.826203-
DOCK_FINAL_RANK1.001892-
DOCK_FINAL_RANK3.190016-
DOCK_FINAL_RANK3.739875-
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_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:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
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:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL91-
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:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.654386-
DOCK_MAX_CLASH_OVERLAP0.654380-
DOCK_MAX_CLASH_OVERLAP0.654390-
DOCK_MAX_CLASH_OVERLAP0.654353-
DOCK_MAX_CLASH_OVERLAP0.654424-
DOCK_MAX_CLASH_OVERLAP0.654386-
DOCK_MAX_CLASH_OVERLAP0.654335-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.550194-
DOCK_PRE_RANK1.936716-
DOCK_PRE_RANK2.445724-
DOCK_PRE_RANK0.808124-
DOCK_PRE_RANK0.983077-
DOCK_PRE_RANK3.172966-
DOCK_PRE_RANK3.707604-
DOCK_PRIMARY_POSE_ID556-
DOCK_PRIMARY_POSE_ID1229-
DOCK_PRIMARY_POSE_ID2565-
DOCK_PRIMARY_POSE_ID4564-
DOCK_PRIMARY_POSE_ID5260-
DOCK_PRIMARY_POSE_ID7309-
DOCK_PRIMARY_POSE_ID7965-
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_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_SCAFFOLDO=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1-
DOCK_SCAFFOLDO=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1-
DOCK_SCAFFOLDO=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1-
DOCK_SCAFFOLDO=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1-
DOCK_SCAFFOLDO=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1-
DOCK_SCAFFOLDO=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1-
DOCK_SCAFFOLDO=C(Cc1coc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1-
DOCK_SCORE-24.460500-
DOCK_SCORE-24.503600-
DOCK_SCORE-22.864800-
DOCK_SCORE-32.982100-
DOCK_SCORE-32.067200-
DOCK_SCORE-24.761400-
DOCK_SCORE-29.731600-
DOCK_SCORE_INTER-25.704000-
DOCK_SCORE_INTER-26.154300-
DOCK_SCORE_INTER-25.237900-
DOCK_SCORE_INTER-32.853300-
DOCK_SCORE_INTER-32.110400-
DOCK_SCORE_INTER-24.603600-
DOCK_SCORE_INTER-30.182800-
DOCK_SCORE_INTER_KCAL-6.139298-
DOCK_SCORE_INTER_KCAL-6.246850-
DOCK_SCORE_INTER_KCAL-6.027971-
DOCK_SCORE_INTER_KCAL-7.846879-
DOCK_SCORE_INTER_KCAL-7.669441-
DOCK_SCORE_INTER_KCAL-5.876471-
DOCK_SCORE_INTER_KCAL-7.209041-
DOCK_SCORE_INTER_NORM-0.803251-
DOCK_SCORE_INTER_NORM-0.817321-
DOCK_SCORE_INTER_NORM-0.788684-
DOCK_SCORE_INTER_NORM-1.026660-
DOCK_SCORE_INTER_NORM-1.003450-
DOCK_SCORE_INTER_NORM-0.768862-
DOCK_SCORE_INTER_NORM-0.943214-
DOCK_SCORE_INTRA1.243500-
DOCK_SCORE_INTRA1.650620-
DOCK_SCORE_INTRA2.373140-
DOCK_SCORE_INTRA-0.128865-
DOCK_SCORE_INTRA0.043162-
DOCK_SCORE_INTRA-0.157840-
DOCK_SCORE_INTRA0.451232-
DOCK_SCORE_INTRA_KCAL0.297005-
DOCK_SCORE_INTRA_KCAL0.394244-
DOCK_SCORE_INTRA_KCAL0.566815-
DOCK_SCORE_INTRA_KCAL-0.030779-
DOCK_SCORE_INTRA_KCAL0.010309-
DOCK_SCORE_INTRA_KCAL-0.037699-
DOCK_SCORE_INTRA_KCAL0.107775-
DOCK_SCORE_INTRA_NORM0.038859-
DOCK_SCORE_INTRA_NORM0.051582-
DOCK_SCORE_INTRA_NORM0.074161-
DOCK_SCORE_INTRA_NORM-0.004027-
DOCK_SCORE_INTRA_NORM0.001349-
DOCK_SCORE_INTRA_NORM-0.004933-
DOCK_SCORE_INTRA_NORM0.014101-
DOCK_SCORE_KCAL-5.842293-
DOCK_SCORE_KCAL-5.852587-
DOCK_SCORE_KCAL-5.461166-
DOCK_SCORE_KCAL-7.877643-
DOCK_SCORE_KCAL-7.659122-
DOCK_SCORE_KCAL-5.914161-
DOCK_SCORE_KCAL-7.101274-
DOCK_SCORE_NORM-0.764392-
DOCK_SCORE_NORM-0.765739-
DOCK_SCORE_NORM-0.714524-
DOCK_SCORE_NORM-1.030690-
DOCK_SCORE_NORM-1.002100-
DOCK_SCORE_NORM-0.773794-
DOCK_SCORE_NORM-0.929113-
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_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_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_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H24N2O6S-
DOCK_SOURCE_FORMULAC23H24N2O6S-
DOCK_SOURCE_FORMULAC23H24N2O6S-
DOCK_SOURCE_FORMULAC23H24N2O6S-
DOCK_SOURCE_FORMULAC23H24N2O6S-
DOCK_SOURCE_FORMULAC23H24N2O6S-
DOCK_SOURCE_FORMULAC23H24N2O6S-
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_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP2.588020-
DOCK_SOURCE_LOGP2.588020-
DOCK_SOURCE_LOGP2.588020-
DOCK_SOURCE_LOGP2.588020-
DOCK_SOURCE_LOGP2.588020-
DOCK_SOURCE_LOGP2.588020-
DOCK_SOURCE_LOGP2.588020-
DOCK_SOURCE_MW456.520000-
DOCK_SOURCE_MW456.520000-
DOCK_SOURCE_MW456.520000-
DOCK_SOURCE_MW456.520000-
DOCK_SOURCE_MW456.520000-
DOCK_SOURCE_MW456.520000-
DOCK_SOURCE_MW456.520000-
DOCK_SOURCE_NAMEZ29514151-
DOCK_SOURCE_NAMEZ29514151-
DOCK_SOURCE_NAMEZ29514151-
DOCK_SOURCE_NAMEZ29514151-
DOCK_SOURCE_NAMEZ29514151-
DOCK_SOURCE_NAMEZ29514151-
DOCK_SOURCE_NAMEZ29514151-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA89.290000-
DOCK_SOURCE_TPSA89.290000-
DOCK_SOURCE_TPSA89.290000-
DOCK_SOURCE_TPSA89.290000-
DOCK_SOURCE_TPSA89.290000-
DOCK_SOURCE_TPSA89.290000-
DOCK_SOURCE_TPSA89.290000-
DOCK_STRAIN_DELTA13.484999-
DOCK_STRAIN_DELTA14.421757-
DOCK_STRAIN_DELTA16.628162-
DOCK_STRAIN_DELTA14.164649-
DOCK_STRAIN_DELTA14.862351-
DOCK_STRAIN_DELTA13.151285-
DOCK_STRAIN_DELTA25.019135-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT12-
EXACT_MASS456.1355074879999Da
FORMULAC23H24N2O6S-
HBA6-
HBD0-
LOGP2.588020000000001-
MOL_WEIGHT456.5200000000003g/mol
QED_SCORE0.5996384888710729-
ROTATABLE_BONDS4-
TPSA89.29A^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
 0.8262027922765177 -32.9821 12 0.63 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.0018915608018395 -32.0672 11 0.58 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.5675777293950284 -24.4605 16 0.76 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.9550632648671207 -24.5036 16 0.76 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.4665076274441677 -22.8648 13 0.68 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.1900161179976054 -24.7614 13 0.72 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.7398750877612836 -29.7316 12 0.75 - 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
501 0.8262027922765177 -1.02666 -32.9821 4 15 12 0.63 0.17 0.20 0.20 - no geometry warning; 12 clashes; 3 protein contact clashes 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
519 1.0018915608018395 -1.00345 -32.0672 5 14 11 0.58 0.17 0.20 0.40 - no geometry warning; 12 clashes; 4 protein contact clashes; 1 cofactor-context clash 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
556 1.5675777293950284 -0.803251 -24.4605 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 12 clashes; 6 protein contact clashes 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
551 1.9550632648671207 -0.817321 -24.5036 2 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash Open pose
T04 — T04 1 poses · report selection_import_t04
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
532 2.4665076274441677 -0.788684 -22.8648 3 14 13 0.68 0.33 0.40 0.40 - no geometry warning; 12 clashes; 1 protein clash; 2 cofactor-context clashes 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
535 3.1900161179976054 -0.768862 -24.7614 3 13 13 0.72 0.20 0.20 0.50 - no geometry warning; 12 clashes; 1 protein clash 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
513 3.7398750877612836 -0.943214 -29.7316 8 16 12 0.75 0.33 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.0 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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