FAIRMol

Z44305068

ID 2939

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4cc(Cl)ccc43)o2)cc1

Formula: C19H13ClN2O4S | MW: 400.84300000000013

LogP: 3.7401000000000018 | TPSA: 102.4

HBA/HBD: 4/2 | RotB: 3

InChIKey: RUZALVCQDUXLGG-MHWRWJLKSA-N

Recognized patterns

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

Bio motif

Acrylamide Michael acceptor Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Secondary amine Lactam Sulfonamide Chlorine Enone Alkene

Ring system

Benzene ×2 Furan Indoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.126190-
DOCK_BASE_INTER_RANK-1.302210-
DOCK_BASE_INTER_RANK-1.087870-
DOCK_BASE_INTER_RANK-0.913048-
DOCK_BASE_INTER_RANK-0.914807-
DOCK_BASE_INTER_RANK-0.953971-
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_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK3.939018-
DOCK_FINAL_RANK0.365329-
DOCK_FINAL_RANK2.791741-
DOCK_FINAL_RANK2.373786-
DOCK_FINAL_RANK3.831236-
DOCK_FINAL_RANK4.131558-
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_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:ALA2841-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
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:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER991-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.634148-
DOCK_MAX_CLASH_OVERLAP0.634172-
DOCK_MAX_CLASH_OVERLAP0.634162-
DOCK_MAX_CLASH_OVERLAP0.634067-
DOCK_MAX_CLASH_OVERLAP0.634145-
DOCK_MAX_CLASH_OVERLAP0.634231-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.915998-
DOCK_PRE_RANK0.349839-
DOCK_PRE_RANK2.773513-
DOCK_PRE_RANK2.354283-
DOCK_PRE_RANK3.813301-
DOCK_PRE_RANK4.107110-
DOCK_PRIMARY_POSE_ID4625-
DOCK_PRIMARY_POSE_ID5310-
DOCK_PRIMARY_POSE_ID7363-
DOCK_PRIMARY_POSE_ID9377-
DOCK_PRIMARY_POSE_ID11442-
DOCK_PRIMARY_POSE_ID14156-
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_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164;A:VAL206-
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:PHE74;A:PRO223;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:ARG331;A:FAD501;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE226;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:TYR221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:SER99;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=Cc1ccc(-c2ccccc2)o1-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=Cc1ccc(-c2ccccc2)o1-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=Cc1ccc(-c2ccccc2)o1-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=Cc1ccc(-c2ccccc2)o1-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=Cc1ccc(-c2ccccc2)o1-
DOCK_SCAFFOLDO=C1Nc2ccccc2C1=Cc1ccc(-c2ccccc2)o1-
DOCK_SCORE-30.257700-
DOCK_SCORE-32.721200-
DOCK_SCORE-23.214700-
DOCK_SCORE-17.889300-
DOCK_SCORE-24.990000-
DOCK_SCORE-23.907000-
DOCK_SCORE_INTER-30.407000-
DOCK_SCORE_INTER-35.159700-
DOCK_SCORE_INTER-29.372400-
DOCK_SCORE_INTER-24.652300-
DOCK_SCORE_INTER-24.699800-
DOCK_SCORE_INTER-25.757200-
DOCK_SCORE_INTER_KCAL-7.262590-
DOCK_SCORE_INTER_KCAL-8.397754-
DOCK_SCORE_INTER_KCAL-7.015480-
DOCK_SCORE_INTER_KCAL-5.888103-
DOCK_SCORE_INTER_KCAL-5.899448-
DOCK_SCORE_INTER_KCAL-6.152004-
DOCK_SCORE_INTER_NORM-1.126190-
DOCK_SCORE_INTER_NORM-1.302210-
DOCK_SCORE_INTER_NORM-1.087870-
DOCK_SCORE_INTER_NORM-0.913048-
DOCK_SCORE_INTER_NORM-0.914807-
DOCK_SCORE_INTER_NORM-0.953971-
DOCK_SCORE_INTRA0.149295-
DOCK_SCORE_INTRA2.438530-
DOCK_SCORE_INTRA6.157730-
DOCK_SCORE_INTRA6.762970-
DOCK_SCORE_INTRA-0.291522-
DOCK_SCORE_INTRA1.850250-
DOCK_SCORE_INTRA_KCAL0.035659-
DOCK_SCORE_INTRA_KCAL0.582433-
DOCK_SCORE_INTRA_KCAL1.470749-
DOCK_SCORE_INTRA_KCAL1.615308-
DOCK_SCORE_INTRA_KCAL-0.069629-
DOCK_SCORE_INTRA_KCAL0.441925-
DOCK_SCORE_INTRA_NORM0.005529-
DOCK_SCORE_INTRA_NORM0.090316-
DOCK_SCORE_INTRA_NORM0.228064-
DOCK_SCORE_INTRA_NORM0.250480-
DOCK_SCORE_INTRA_NORM-0.010797-
DOCK_SCORE_INTRA_NORM0.068528-
DOCK_SCORE_KCAL-7.226931-
DOCK_SCORE_KCAL-7.815328-
DOCK_SCORE_KCAL-5.544738-
DOCK_SCORE_KCAL-4.272788-
DOCK_SCORE_KCAL-5.968762-
DOCK_SCORE_KCAL-5.710091-
DOCK_SCORE_NORM-1.120660-
DOCK_SCORE_NORM-1.211890-
DOCK_SCORE_NORM-0.859803-
DOCK_SCORE_NORM-0.662568-
DOCK_SCORE_NORM-0.925554-
DOCK_SCORE_NORM-0.885443-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.001353-
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_NORM0.000050-
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_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_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_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_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H13ClN2O4S-
DOCK_SOURCE_FORMULAC19H13ClN2O4S-
DOCK_SOURCE_FORMULAC19H13ClN2O4S-
DOCK_SOURCE_FORMULAC19H13ClN2O4S-
DOCK_SOURCE_FORMULAC19H13ClN2O4S-
DOCK_SOURCE_FORMULAC19H13ClN2O4S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.740100-
DOCK_SOURCE_LOGP3.740100-
DOCK_SOURCE_LOGP3.740100-
DOCK_SOURCE_LOGP3.740100-
DOCK_SOURCE_LOGP3.740100-
DOCK_SOURCE_LOGP3.740100-
DOCK_SOURCE_MW400.843000-
DOCK_SOURCE_MW400.843000-
DOCK_SOURCE_MW400.843000-
DOCK_SOURCE_MW400.843000-
DOCK_SOURCE_MW400.843000-
DOCK_SOURCE_MW400.843000-
DOCK_SOURCE_NAMEZ44305068-
DOCK_SOURCE_NAMEZ44305068-
DOCK_SOURCE_NAMEZ44305068-
DOCK_SOURCE_NAMEZ44305068-
DOCK_SOURCE_NAMEZ44305068-
DOCK_SOURCE_NAMEZ44305068-
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_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_STRAIN_DELTA18.486098-
DOCK_STRAIN_DELTA11.517208-
DOCK_STRAIN_DELTA14.308376-
DOCK_STRAIN_DELTA15.495127-
DOCK_STRAIN_DELTA14.025589-
DOCK_STRAIN_DELTA19.602562-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS400.028455576Da
FORMULAC19H13ClN2O4S-
HBA4-
HBD2-
LOGP3.7401000000000018-
MOL_WEIGHT400.84300000000013g/mol
QED_SCORE0.6534149913855876-
ROTATABLE_BONDS3-
TPSA102.4A^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
T08 T08 selection_import_t08 1
native pose available
 0.36532912233574083 -32.7212 14 0.74 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.3737859879803827 -17.8893 8 0.53 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.791741137083932 -23.2147 13 0.72 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.8312358695408832 -24.99 6 0.50 - Best pose
T07 T07 selection_import_t07 1
native pose available
 3.9390179097197437 -30.2577 14 0.74 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.131557866139451 -23.907 11 0.79 - Best 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
569 0.36532912233574083 -1.30221 -32.7212 7 19 14 0.74 0.17 0.20 0.40 - no geometry warning; 7 clashes; 5 protein contact clashes 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
569 2.3737859879803827 -0.913048 -17.8893 7 13 8 0.53 0.00 0.20 0.20 - no geometry warning; 6 clashes; 1 protein clash 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
589 2.791741137083932 -1.08787 -23.2147 6 17 13 0.72 0.40 0.40 0.50 - no geometry warning; 6 clashes; 1 protein 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
599 3.8312358695408832 -0.914807 -24.99 8 17 6 0.50 0.00 0.00 1.00 - no geometry warning; 7 clashes; 3 protein clashes Open 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
562 3.9390179097197437 -1.12619 -30.2577 9 19 14 0.74 0.17 0.20 0.40 - no geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context 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
598 4.131557866139451 -0.953971 -23.907 11 15 11 0.79 0.67 0.67 0.62 - no geometry warning; 6 clashes; 3 protein clashes 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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