FAIRMol

Z32421752

ID 2297

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

SMILES: NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1

Formula: C14H14ClN3O5S2 | MW: 403.8690000000001

LogP: 0.5647999999999997 | TPSA: 149.42

HBA/HBD: 5/3 | RotB: 5

InChIKey: QJNBMRSJXIZVSU-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere ×2 H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide ×2 Chlorine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.239260-
DOCK_BASE_INTER_RANK-1.061800-
DOCK_BASE_INTER_RANK-1.170790-
DOCK_BASE_INTER_RANK-0.952250-
DOCK_BASE_INTER_RANK-0.954752-
DOCK_BASE_INTER_RANK-0.828226-
DOCK_BASE_INTER_RANK-0.776521-
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_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK4.144549-
DOCK_FINAL_RANK4.245746-
DOCK_FINAL_RANK6.755604-
DOCK_FINAL_RANK2.019091-
DOCK_FINAL_RANK4.780257-
DOCK_FINAL_RANK1.766991-
DOCK_FINAL_RANK1.406541-
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:ALA1821-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS601-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3671-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASN911-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
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:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_OVERLAP0.619262-
DOCK_MAX_CLASH_OVERLAP0.630009-
DOCK_MAX_CLASH_OVERLAP0.701829-
DOCK_MAX_CLASH_OVERLAP0.661614-
DOCK_MAX_CLASH_OVERLAP0.619237-
DOCK_MAX_CLASH_OVERLAP0.619225-
DOCK_MAX_CLASH_OVERLAP0.678066-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.120089-
DOCK_PRE_RANK4.198673-
DOCK_PRE_RANK6.697829-
DOCK_PRE_RANK1.957503-
DOCK_PRE_RANK4.750162-
DOCK_PRE_RANK1.732052-
DOCK_PRE_RANK1.359172-
DOCK_PRIMARY_POSE_ID3183-
DOCK_PRIMARY_POSE_ID7278-
DOCK_PRIMARY_POSE_ID7939-
DOCK_PRIMARY_POSE_ID10041-
DOCK_PRIMARY_POSE_ID11376-
DOCK_PRIMARY_POSE_ID12052-
DOCK_PRIMARY_POSE_ID13380-
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_t05-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN91;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:CYS375;A:FAD501;A:GLU202;A:GLY229;A:GLY376;A:HIS428;A:LEU332;A:LEU334;A:LEU377;A:LYS60;A:PHE198;A:PHE230;A:PHE367;A:SER364;A:THR374;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR463-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1ccccc1-
DOCK_SCORE-27.781200-
DOCK_SCORE-22.976300-
DOCK_SCORE-25.463400-
DOCK_SCORE-18.401900-
DOCK_SCORE-21.892100-
DOCK_SCORE-19.646400-
DOCK_SCORE-15.751000-
DOCK_SCORE_INTER-30.981400-
DOCK_SCORE_INTER-26.545000-
DOCK_SCORE_INTER-29.269800-
DOCK_SCORE_INTER-23.806200-
DOCK_SCORE_INTER-23.868800-
DOCK_SCORE_INTER-20.705600-
DOCK_SCORE_INTER-19.413000-
DOCK_SCORE_INTER_KCAL-7.399783-
DOCK_SCORE_INTER_KCAL-6.340167-
DOCK_SCORE_INTER_KCAL-6.990975-
DOCK_SCORE_INTER_KCAL-5.686016-
DOCK_SCORE_INTER_KCAL-5.700967-
DOCK_SCORE_INTER_KCAL-4.945450-
DOCK_SCORE_INTER_KCAL-4.636717-
DOCK_SCORE_INTER_NORM-1.239260-
DOCK_SCORE_INTER_NORM-1.061800-
DOCK_SCORE_INTER_NORM-1.170790-
DOCK_SCORE_INTER_NORM-0.952250-
DOCK_SCORE_INTER_NORM-0.954752-
DOCK_SCORE_INTER_NORM-0.828226-
DOCK_SCORE_INTER_NORM-0.776521-
DOCK_SCORE_INTRA3.200220-
DOCK_SCORE_INTRA3.568640-
DOCK_SCORE_INTRA3.806370-
DOCK_SCORE_INTRA5.404390-
DOCK_SCORE_INTRA1.976670-
DOCK_SCORE_INTRA1.059210-
DOCK_SCORE_INTRA3.662000-
DOCK_SCORE_INTRA_KCAL0.764360-
DOCK_SCORE_INTRA_KCAL0.852355-
DOCK_SCORE_INTRA_KCAL0.909136-
DOCK_SCORE_INTRA_KCAL1.290817-
DOCK_SCORE_INTRA_KCAL0.472120-
DOCK_SCORE_INTRA_KCAL0.252988-
DOCK_SCORE_INTRA_KCAL0.874654-
DOCK_SCORE_INTRA_NORM0.128009-
DOCK_SCORE_INTRA_NORM0.142746-
DOCK_SCORE_INTRA_NORM0.152255-
DOCK_SCORE_INTRA_NORM0.216176-
DOCK_SCORE_INTRA_NORM0.079067-
DOCK_SCORE_INTRA_NORM0.042368-
DOCK_SCORE_INTRA_NORM0.146480-
DOCK_SCORE_KCAL-6.635428-
DOCK_SCORE_KCAL-5.487797-
DOCK_SCORE_KCAL-6.081831-
DOCK_SCORE_KCAL-4.395220-
DOCK_SCORE_KCAL-5.228841-
DOCK_SCORE_KCAL-4.692464-
DOCK_SCORE_KCAL-3.762063-
DOCK_SCORE_NORM-1.111250-
DOCK_SCORE_NORM-0.919054-
DOCK_SCORE_NORM-1.018540-
DOCK_SCORE_NORM-0.736074-
DOCK_SCORE_NORM-0.875685-
DOCK_SCORE_NORM-0.785858-
DOCK_SCORE_NORM-0.630041-
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_FILET05_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_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H14ClN3O5S2-
DOCK_SOURCE_FORMULAC14H14ClN3O5S2-
DOCK_SOURCE_FORMULAC14H14ClN3O5S2-
DOCK_SOURCE_FORMULAC14H14ClN3O5S2-
DOCK_SOURCE_FORMULAC14H14ClN3O5S2-
DOCK_SOURCE_FORMULAC14H14ClN3O5S2-
DOCK_SOURCE_FORMULAC14H14ClN3O5S2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP0.564800-
DOCK_SOURCE_LOGP0.564800-
DOCK_SOURCE_LOGP0.564800-
DOCK_SOURCE_LOGP0.564800-
DOCK_SOURCE_LOGP0.564800-
DOCK_SOURCE_LOGP0.564800-
DOCK_SOURCE_LOGP0.564800-
DOCK_SOURCE_MW403.869000-
DOCK_SOURCE_MW403.869000-
DOCK_SOURCE_MW403.869000-
DOCK_SOURCE_MW403.869000-
DOCK_SOURCE_MW403.869000-
DOCK_SOURCE_MW403.869000-
DOCK_SOURCE_MW403.869000-
DOCK_SOURCE_NAMEZ32421752-
DOCK_SOURCE_NAMEZ32421752-
DOCK_SOURCE_NAMEZ32421752-
DOCK_SOURCE_NAMEZ32421752-
DOCK_SOURCE_NAMEZ32421752-
DOCK_SOURCE_NAMEZ32421752-
DOCK_SOURCE_NAMEZ32421752-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_STRAIN_DELTA19.612086-
DOCK_STRAIN_DELTA33.315965-
DOCK_STRAIN_DELTA38.454762-
DOCK_STRAIN_DELTA40.176944-
DOCK_STRAIN_DELTA23.612177-
DOCK_STRAIN_DELTA26.662630-
DOCK_STRAIN_DELTA33.465175-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS403.006340228Da
FORMULAC14H14ClN3O5S2-
HBA5-
HBD3-
LOGP0.5647999999999997-
MOL_WEIGHT403.8690000000001g/mol
QED_SCORE0.6662871188116343-
ROTATABLE_BONDS5-
TPSA149.42A^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
T20 T20 selection_import_t20 1
native pose available
 1.406540502809502 -15.751 5 0.62 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.7669910686618124 -19.6464 8 0.62 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.019091271852642 -18.4019 9 0.69 - Best pose
T05 T05 selection_import_t05 1
native pose available
 4.144549198167141 -27.7812 11 0.65 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.245746357076541 -22.9763 13 0.72 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.7802568935273655 -21.8921 9 0.75 - Best pose
T12 T12 selection_import_t12 1
native pose available
 6.7556041603467545 -25.4634 14 0.88 - Best 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
501 1.406540502809502 -0.776521 -15.751 7 13 5 0.62 0.50 1.00 1.00 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 33.5 Open pose
T18 — T18 1 poses · report selection_import_t18
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
531 1.7669910686618124 -0.828226 -19.6464 4 14 8 0.62 - - - - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 26.7 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
555 2.019091271852642 -0.95225 -18.4019 5 15 9 0.69 - - - - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 40.2 Open pose
T05 — T05 1 poses · report selection_import_t05
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
473 4.144549198167141 -1.23926 -27.7812 10 16 11 0.65 0.14 0.33 0.40 - no geometry warning; 8 clashes; 3 protein clashes; 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
504 4.245746357076541 -1.0618 -22.9763 7 18 13 0.72 0.40 0.40 0.50 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 33.3 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
533 4.7802568935273655 -0.954752 -21.8921 11 19 9 0.75 0.00 0.00 0.00 - no geometry warning; 8 clashes; 3 protein clashes; 2 cofactor-context clashes; moderate strain Δ 23.6 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
487 6.7556041603467545 -1.17079 -25.4634 13 18 14 0.88 0.58 0.60 0.70 - no geometry warning; 7 clashes; 4 protein clashes; high strain Δ 38.5 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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