FAIRMol

TC392

ID 844

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

SMILES: Cc1c(C)c2c(c(C)c1O)SC[C@@](C)(c1nc(CCc3ccc(O)c(O)c3)no1)O2

Formula: C22H24N2O5S | MW: 428.5100000000002

LogP: 4.296760000000004 | TPSA: 108.84000000000002

HBA/HBD: 8/3 | RotB: 4

InChIKey: DGLUDPHSHNRNPZ-QFIPXVFZSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×3 Aryl ether Sulfide Ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.199940-
DOCK_BASE_INTER_RANK-0.904850-
DOCK_BASE_INTER_RANK-1.278350-
DOCK_BASE_INTER_RANK-0.858206-
DOCK_BASE_INTER_RANK-1.010020-
DOCK_BASE_INTER_RANK-0.837279-
DOCK_BASE_INTER_RANK-1.016860-
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_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.736508-
DOCK_FINAL_RANK1.450602-
DOCK_FINAL_RANK3.284057-
DOCK_FINAL_RANK1.741524-
DOCK_FINAL_RANK1.068186-
DOCK_FINAL_RANK1.840838-
DOCK_FINAL_RANK2.631474-
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:ALA1701-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
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:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:HIS2671-
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_MAX_CLASH_OVERLAP0.610826-
DOCK_MAX_CLASH_OVERLAP0.610771-
DOCK_MAX_CLASH_OVERLAP0.610782-
DOCK_MAX_CLASH_OVERLAP0.610837-
DOCK_MAX_CLASH_OVERLAP0.610755-
DOCK_MAX_CLASH_OVERLAP0.610816-
DOCK_MAX_CLASH_OVERLAP0.610831-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.717642-
DOCK_PRE_RANK1.023417-
DOCK_PRE_RANK1.420065-
DOCK_PRE_RANK2.717259-
DOCK_PRE_RANK3.257278-
DOCK_PRE_RANK1.817498-
DOCK_PRE_RANK2.609230-
DOCK_PRIMARY_POSE_ID9852-
DOCK_PRIMARY_POSE_ID4296-
DOCK_PRIMARY_POSE_ID7636-
DOCK_PRIMARY_POSE_ID4979-
DOCK_PRIMARY_POSE_ID9061-
DOCK_PRIMARY_POSE_ID959-
DOCK_PRIMARY_POSE_ID11103-
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_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t02-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA365;A:ARG287;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:TYR221;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:MET70;B:PRO212;B:PRO213;B:TYR408-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS220;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:ALA170;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;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:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2noc(C3CSc4ccccc4O3)n2)cc1-
DOCK_SCORE-35.209800-
DOCK_SCORE-33.109400-
DOCK_SCORE-24.793200-
DOCK_SCORE-27.481800-
DOCK_SCORE-29.377200-
DOCK_SCORE-21.509400-
DOCK_SCORE-21.183100-
DOCK_SCORE_INTER-30.505700-
DOCK_SCORE_INTER-25.118400-
DOCK_SCORE_INTER-30.300700-
DOCK_SCORE_INTER-35.998100-
DOCK_SCORE_INTER-38.350400-
DOCK_SCORE_INTER-25.746200-
DOCK_SCORE_INTER-27.145500-
DOCK_SCORE_INTER_KCAL-6.483594-
DOCK_SCORE_INTER_KCAL-9.159840-
DOCK_SCORE_INTER_KCAL-6.149377-
DOCK_SCORE_INTER_KCAL-5.999429-
DOCK_SCORE_INTER_KCAL-7.286164-
DOCK_SCORE_INTER_KCAL-8.598002-
DOCK_SCORE_INTER_KCAL-7.237201-
DOCK_SCORE_INTER_NORM-1.016860-
DOCK_SCORE_INTER_NORM-0.837279-
DOCK_SCORE_INTER_NORM-0.858206-
DOCK_SCORE_INTER_NORM-0.904850-
DOCK_SCORE_INTER_NORM-1.278350-
DOCK_SCORE_INTER_NORM-1.010020-
DOCK_SCORE_INTER_NORM-1.199940-
DOCK_SCORE_INTRA0.923507-
DOCK_SCORE_INTRA2.352300-
DOCK_SCORE_INTRA3.140640-
DOCK_SCORE_INTRA2.888740-
DOCK_SCORE_INTRA4.236770-
DOCK_SCORE_INTRA3.023870-
DOCK_SCORE_INTRA3.935300-
DOCK_SCORE_INTRA_KCAL0.220576-
DOCK_SCORE_INTRA_KCAL1.011936-
DOCK_SCORE_INTRA_KCAL0.750129-
DOCK_SCORE_INTRA_KCAL0.722239-
DOCK_SCORE_INTRA_KCAL0.689964-
DOCK_SCORE_INTRA_KCAL0.939931-
DOCK_SCORE_INTRA_KCAL0.561837-
DOCK_SCORE_INTRA_NORM0.096291-
DOCK_SCORE_INTRA_NORM0.030784-
DOCK_SCORE_INTRA_NORM0.141226-
DOCK_SCORE_INTRA_NORM0.078410-
DOCK_SCORE_INTRA_NORM0.131177-
DOCK_SCORE_INTRA_NORM0.100796-
DOCK_SCORE_INTRA_NORM0.104688-
DOCK_SCORE_KCAL-7.908048-
DOCK_SCORE_KCAL-6.563918-
DOCK_SCORE_KCAL-5.921757-
DOCK_SCORE_KCAL-7.016627-
DOCK_SCORE_KCAL-5.137434-
DOCK_SCORE_KCAL-8.409720-
DOCK_SCORE_KCAL-5.059499-
DOCK_SCORE_NORM-1.103650-
DOCK_SCORE_NORM-0.716980-
DOCK_SCORE_NORM-0.916061-
DOCK_SCORE_NORM-0.706102-
DOCK_SCORE_NORM-0.979240-
DOCK_SCORE_NORM-1.173660-
DOCK_SCORE_NORM-0.826440-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
DOCK_SOURCE_NAMETC392-
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_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_STRAIN_DELTA23.903494-
DOCK_STRAIN_DELTA21.329141-
DOCK_STRAIN_DELTA19.166156-
DOCK_STRAIN_DELTA18.740532-
DOCK_STRAIN_DELTA17.857234-
DOCK_STRAIN_DELTA15.263930-
DOCK_STRAIN_DELTA32.134654-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT14-
DOCK_TARGETT07-
DOCK_TARGETT02-
DOCK_TARGETT08-
EXACT_MASS428.14059286799994Da
FORMULAC22H24N2O5S-
HBA8-
HBD3-
LOGP4.296760000000004-
MOL_WEIGHT428.5100000000002g/mol
QED_SCORE0.5280236080740092-
ROTATABLE_BONDS4-
TPSA108.84000000000002A^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
 1.0681860758917225 -35.2098 15 0.79 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.4506021447921873 -21.5094 7 0.47 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.7415239445651756 -33.1094 15 0.79 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.8408377456562341 -24.7932 16 0.76 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.6314740055434656 -21.1831 9 0.75 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.7365083814676607 -29.3772 15 0.94 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.284057079909588 -27.4818 7 0.54 - 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
233 1.0681860758917225 -1.27835 -35.2098 6 18 15 0.79 0.33 0.20 0.20 - no geometry warning; 14 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 32.1 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
253 1.4506021447921873 -0.858206 -21.5094 7 14 7 0.47 0.00 0.20 0.20 - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 23.9 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
238 1.7415239445651756 -1.19994 -33.1094 9 18 15 0.79 0.50 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash 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
281 1.8408377456562341 -0.90485 -24.7932 3 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash 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
260 2.6314740055434656 -0.837279 -21.1831 6 19 9 0.75 0.00 0.00 0.00 - 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
184 2.7365083814676607 -1.01002 -29.3772 12 16 15 0.94 0.50 0.60 0.60 - no geometry warning; 11 clashes; 1 protein clash 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
366 3.284057079909588 -1.01686 -27.4818 9 11 7 0.54 - - - - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 21.3 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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