FAIRMol

Z31408577

ID 1833

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

SMILES: Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)Nc1cccc(Cl)c1

Formula: C19H17ClN2O4S | MW: 404.875

LogP: 3.9722200000000027 | TPSA: 88.41

HBA/HBD: 4/2 | RotB: 6

InChIKey: NXHAKJCIFMREIJ-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 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Chlorine

Ring system

Benzene ×2 Furan

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.114580-
DOCK_BASE_INTER_RANK-0.896016-
DOCK_BASE_INTER_RANK-1.137710-
DOCK_BASE_INTER_RANK-1.284090-
DOCK_BASE_INTER_RANK-0.912010-
DOCK_BASE_INTER_RANK-0.835771-
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_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK1.460345-
DOCK_FINAL_RANK2.688573-
DOCK_FINAL_RANK1.656119-
DOCK_FINAL_RANK4.470322-
DOCK_FINAL_RANK3.976926-
DOCK_FINAL_RANK0.632795-
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:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA181-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
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_MAX_CLASH_OVERLAP0.620396-
DOCK_MAX_CLASH_OVERLAP0.620313-
DOCK_MAX_CLASH_OVERLAP0.620352-
DOCK_MAX_CLASH_OVERLAP0.624291-
DOCK_MAX_CLASH_OVERLAP0.620373-
DOCK_MAX_CLASH_OVERLAP0.624230-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.440619-
DOCK_PRE_RANK3.958275-
DOCK_PRE_RANK2.667055-
DOCK_PRE_RANK0.595018-
DOCK_PRE_RANK4.443878-
DOCK_PRE_RANK1.626507-
DOCK_PRIMARY_POSE_ID4652-
DOCK_PRIMARY_POSE_ID8734-
DOCK_PRIMARY_POSE_ID2636-
DOCK_PRIMARY_POSE_ID14858-
DOCK_PRIMARY_POSE_ID6698-
DOCK_PRIMARY_POSE_ID3975-
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_t10-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t04-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:SER195;A:SER200;A:THR132;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ALA18;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDO=C(NCc1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NCc1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NCc1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NCc1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NCc1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NCc1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCORE-32.154100-
DOCK_SCORE-27.629200-
DOCK_SCORE-19.189300-
DOCK_SCORE-20.338700-
DOCK_SCORE-22.136700-
DOCK_SCORE-28.866800-
DOCK_SCORE_INTER-34.670400-
DOCK_SCORE_INTER-22.565800-
DOCK_SCORE_INTER-30.093800-
DOCK_SCORE_INTER-30.718100-
DOCK_SCORE_INTER-24.192400-
DOCK_SCORE_INTER-24.624300-
DOCK_SCORE_INTER_KCAL-5.881416-
DOCK_SCORE_INTER_KCAL-5.778258-
DOCK_SCORE_INTER_KCAL-7.336895-
DOCK_SCORE_INTER_KCAL-7.187784-
DOCK_SCORE_INTER_KCAL-5.389751-
DOCK_SCORE_INTER_KCAL-8.280886-
DOCK_SCORE_INTER_NORM-0.896016-
DOCK_SCORE_INTER_NORM-0.912010-
DOCK_SCORE_INTER_NORM-1.284090-
DOCK_SCORE_INTER_NORM-1.137710-
DOCK_SCORE_INTER_NORM-0.835771-
DOCK_SCORE_INTER_NORM-1.114580-
DOCK_SCORE_INTRA1.851210-
DOCK_SCORE_INTRA2.464560-
DOCK_SCORE_INTRA2.487590-
DOCK_SCORE_INTRA2.516380-
DOCK_SCORE_INTRA3.853770-
DOCK_SCORE_INTRA3.376480-
DOCK_SCORE_INTRA_KCAL0.594151-
DOCK_SCORE_INTRA_KCAL0.601027-
DOCK_SCORE_INTRA_KCAL0.806459-
DOCK_SCORE_INTRA_KCAL0.442154-
DOCK_SCORE_INTRA_KCAL0.588650-
DOCK_SCORE_INTRA_KCAL0.920458-
DOCK_SCORE_INTRA_NORM0.093199-
DOCK_SCORE_INTRA_NORM0.125055-
DOCK_SCORE_INTRA_NORM0.068563-
DOCK_SCORE_INTRA_NORM0.092133-
DOCK_SCORE_INTRA_NORM0.091280-
DOCK_SCORE_INTRA_NORM0.142732-
DOCK_SCORE_KCAL-4.583288-
DOCK_SCORE_KCAL-7.679878-
DOCK_SCORE_KCAL-6.894720-
DOCK_SCORE_KCAL-6.599124-
DOCK_SCORE_KCAL-5.287262-
DOCK_SCORE_KCAL-4.857817-
DOCK_SCORE_NORM-1.190890-
DOCK_SCORE_NORM-0.753284-
DOCK_SCORE_NORM-1.069140-
DOCK_SCORE_NORM-0.710717-
DOCK_SCORE_NORM-0.819877-
DOCK_SCORE_NORM-1.023300-
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_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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H17ClN2O4S-
DOCK_SOURCE_FORMULAC19H17ClN2O4S-
DOCK_SOURCE_FORMULAC19H17ClN2O4S-
DOCK_SOURCE_FORMULAC19H17ClN2O4S-
DOCK_SOURCE_FORMULAC19H17ClN2O4S-
DOCK_SOURCE_FORMULAC19H17ClN2O4S-
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_LOGP3.972220-
DOCK_SOURCE_LOGP3.972220-
DOCK_SOURCE_LOGP3.972220-
DOCK_SOURCE_LOGP3.972220-
DOCK_SOURCE_LOGP3.972220-
DOCK_SOURCE_LOGP3.972220-
DOCK_SOURCE_MW404.875000-
DOCK_SOURCE_MW404.875000-
DOCK_SOURCE_MW404.875000-
DOCK_SOURCE_MW404.875000-
DOCK_SOURCE_MW404.875000-
DOCK_SOURCE_MW404.875000-
DOCK_SOURCE_NAMEZ31408577-
DOCK_SOURCE_NAMEZ31408577-
DOCK_SOURCE_NAMEZ31408577-
DOCK_SOURCE_NAMEZ31408577-
DOCK_SOURCE_NAMEZ31408577-
DOCK_SOURCE_NAMEZ31408577-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA88.410000-
DOCK_SOURCE_TPSA88.410000-
DOCK_SOURCE_TPSA88.410000-
DOCK_SOURCE_TPSA88.410000-
DOCK_SOURCE_TPSA88.410000-
DOCK_SOURCE_TPSA88.410000-
DOCK_STRAIN_DELTA14.709029-
DOCK_STRAIN_DELTA15.696718-
DOCK_STRAIN_DELTA21.088266-
DOCK_STRAIN_DELTA28.326772-
DOCK_STRAIN_DELTA17.254037-
DOCK_STRAIN_DELTA23.290835-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT07-
DOCK_TARGETT22-
DOCK_TARGETT06-
DOCK_TARGETT04-
DOCK_TARGETT13-
EXACT_MASS404.05975570400005Da
FORMULAC19H17ClN2O4S-
HBA4-
HBD2-
LOGP3.9722200000000027-
MOL_WEIGHT404.875g/mol
QED_SCORE0.6501268374784565-
ROTATABLE_BONDS6-
TPSA88.41A^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
T06 T06 selection_import_t06 1
native pose available
 0.6327951476812925 -19.1893 16 0.76 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.4603448407455772 -32.1541 14 0.74 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.6561189607458788 -22.1367 10 0.53 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.688572672295505 -27.6292 15 0.79 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.9769264438256893 -28.8668 9 0.43 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.470322151092261 -20.3387 10 0.59 - Best 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
589 0.6327951476812925 -0.835771 -19.1893 0 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 28.3 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
589 1.4603448407455772 -1.28409 -32.1541 6 18 14 0.74 0.33 0.60 0.60 - no geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context 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
603 1.6561189607458788 -0.91201 -22.1367 2 11 10 0.53 0.17 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.3 Open pose
T13 — T13 1 poses · report selection_import_t13
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
604 2.688572672295505 -1.11458 -27.6292 8 21 15 0.79 0.33 0.29 0.43 - no geometry warning; 9 clashes; 2 protein clashes Open pose
T22 — T22 1 poses · report selection_import_t22
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
620 3.9769264438256893 -1.13771 -28.8668 12 17 9 0.43 0.40 0.36 0.36 - no geometry warning; 7 clashes; 1 protein clash Open pose
T10 — T10 1 poses · report selection_import_t10
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
602 4.470322151092261 -0.896016 -20.3387 7 11 10 0.59 0.46 0.36 0.36 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 21.1 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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