FAIRMol

NMT-TY0368

ID 614

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

SMILES: Nc1ccc(S(=O)(=O)Nc2c[nH]c(O)nc2=O)cc1

Formula: C10H10N4O4S | MW: 282.28100000000006

LogP: -0.14150000000000024 | TPSA: 138.17

HBA/HBD: 6/4 | RotB: 3

InChIKey: RWOCWQSGDIXIMK-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Primary amine Phenol Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.396750-
DOCK_BASE_INTER_RANK-1.447450-
DOCK_BASE_INTER_RANK-1.410750-
DOCK_BASE_INTER_RANK-1.393180-
DOCK_BASE_INTER_RANK-1.448320-
DOCK_BASE_INTER_RANK-1.248500-
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_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.858845-
DOCK_FINAL_RANK3.566210-
DOCK_FINAL_RANK-0.402361-
DOCK_FINAL_RANK4.722098-
DOCK_FINAL_RANK4.295306-
DOCK_FINAL_RANK4.283436-
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:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER461-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
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:MET781-
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_MAX_CLASH_OVERLAP0.672206-
DOCK_MAX_CLASH_OVERLAP0.672261-
DOCK_MAX_CLASH_OVERLAP0.677108-
DOCK_MAX_CLASH_OVERLAP0.677215-
DOCK_MAX_CLASH_OVERLAP0.689212-
DOCK_MAX_CLASH_OVERLAP0.677159-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.836083-
DOCK_PRE_RANK3.542104-
DOCK_PRE_RANK-0.445629-
DOCK_PRE_RANK4.695781-
DOCK_PRE_RANK4.263674-
DOCK_PRE_RANK4.252529-
DOCK_PRIMARY_POSE_ID345-
DOCK_PRIMARY_POSE_ID1687-
DOCK_PRIMARY_POSE_ID2322-
DOCK_PRIMARY_POSE_ID6322-
DOCK_PRIMARY_POSE_ID7692-
DOCK_PRIMARY_POSE_ID11162-
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_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:FAD501;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU334;A:MET333;A:PHE198;A:SER200-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-24.861600-
DOCK_SCORE-26.628700-
DOCK_SCORE-24.239800-
DOCK_SCORE-26.071500-
DOCK_SCORE-25.488800-
DOCK_SCORE-24.388000-
DOCK_SCORE_INTER-26.538200-
DOCK_SCORE_INTER-27.501500-
DOCK_SCORE_INTER-26.804300-
DOCK_SCORE_INTER-26.470400-
DOCK_SCORE_INTER-27.518200-
DOCK_SCORE_INTER-23.721500-
DOCK_SCORE_INTER_KCAL-6.338543-
DOCK_SCORE_INTER_KCAL-6.568623-
DOCK_SCORE_INTER_KCAL-6.402100-
DOCK_SCORE_INTER_KCAL-6.322349-
DOCK_SCORE_INTER_KCAL-6.572612-
DOCK_SCORE_INTER_KCAL-5.665785-
DOCK_SCORE_INTER_NORM-1.396750-
DOCK_SCORE_INTER_NORM-1.447450-
DOCK_SCORE_INTER_NORM-1.410750-
DOCK_SCORE_INTER_NORM-1.393180-
DOCK_SCORE_INTER_NORM-1.448320-
DOCK_SCORE_INTER_NORM-1.248500-
DOCK_SCORE_INTRA1.676640-
DOCK_SCORE_INTRA0.872806-
DOCK_SCORE_INTRA2.564440-
DOCK_SCORE_INTRA0.398842-
DOCK_SCORE_INTRA2.029400-
DOCK_SCORE_INTRA-0.666464-
DOCK_SCORE_INTRA_KCAL0.400459-
DOCK_SCORE_INTRA_KCAL0.208466-
DOCK_SCORE_INTRA_KCAL0.612506-
DOCK_SCORE_INTRA_KCAL0.095262-
DOCK_SCORE_INTRA_KCAL0.484714-
DOCK_SCORE_INTRA_KCAL-0.159182-
DOCK_SCORE_INTRA_NORM0.088244-
DOCK_SCORE_INTRA_NORM0.045937-
DOCK_SCORE_INTRA_NORM0.134971-
DOCK_SCORE_INTRA_NORM0.020992-
DOCK_SCORE_INTRA_NORM0.106810-
DOCK_SCORE_INTRA_NORM-0.035077-
DOCK_SCORE_KCAL-5.938094-
DOCK_SCORE_KCAL-6.360158-
DOCK_SCORE_KCAL-5.789579-
DOCK_SCORE_KCAL-6.227073-
DOCK_SCORE_KCAL-6.087898-
DOCK_SCORE_KCAL-5.824976-
DOCK_SCORE_NORM-1.308500-
DOCK_SCORE_NORM-1.401510-
DOCK_SCORE_NORM-1.275780-
DOCK_SCORE_NORM-1.372190-
DOCK_SCORE_NORM-1.341510-
DOCK_SCORE_NORM-1.283580-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC10H10N4O4S-
DOCK_SOURCE_FORMULAC10H10N4O4S-
DOCK_SOURCE_FORMULAC10H10N4O4S-
DOCK_SOURCE_FORMULAC10H10N4O4S-
DOCK_SOURCE_FORMULAC10H10N4O4S-
DOCK_SOURCE_FORMULAC10H10N4O4S-
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_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP-0.141500-
DOCK_SOURCE_LOGP-0.141500-
DOCK_SOURCE_LOGP-0.141500-
DOCK_SOURCE_LOGP-0.141500-
DOCK_SOURCE_LOGP-0.141500-
DOCK_SOURCE_LOGP-0.141500-
DOCK_SOURCE_MW282.281000-
DOCK_SOURCE_MW282.281000-
DOCK_SOURCE_MW282.281000-
DOCK_SOURCE_MW282.281000-
DOCK_SOURCE_MW282.281000-
DOCK_SOURCE_MW282.281000-
DOCK_SOURCE_NAMENMT-TY0368-
DOCK_SOURCE_NAMENMT-TY0368-
DOCK_SOURCE_NAMENMT-TY0368-
DOCK_SOURCE_NAMENMT-TY0368-
DOCK_SOURCE_NAMENMT-TY0368-
DOCK_SOURCE_NAMENMT-TY0368-
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_TPSA138.170000-
DOCK_SOURCE_TPSA138.170000-
DOCK_SOURCE_TPSA138.170000-
DOCK_SOURCE_TPSA138.170000-
DOCK_SOURCE_TPSA138.170000-
DOCK_SOURCE_TPSA138.170000-
DOCK_STRAIN_DELTA18.278795-
DOCK_STRAIN_DELTA19.340023-
DOCK_STRAIN_DELTA31.347704-
DOCK_STRAIN_DELTA20.995812-
DOCK_STRAIN_DELTA24.612751-
DOCK_STRAIN_DELTA24.144473-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT17-
EXACT_MASS282.0422758Da
FORMULAC10H10N4O4S-
HBA6-
HBD4-
LOGP-0.14150000000000024-
MOL_WEIGHT282.28100000000006g/mol
QED_SCORE0.5777985445213102-
ROTATABLE_BONDS3-
TPSA138.17A^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
T04 T04 selection_import_t04 1
native pose available
 -0.40236088474816856 -24.2398 12 0.63 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.566210191296415 -26.6287 10 0.50 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.858845350060888 -24.8616 11 0.52 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.2834356851988105 -24.388 3 0.25 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.295306117068615 -25.4888 14 0.88 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.722098174019196 -26.0715 12 0.71 - Best 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
289 -0.40236088474816856 -1.41075 -24.2398 4 12 12 0.63 0.67 0.60 0.60 - no geometry warning; 7 clashes; 1 protein contact clash; 6 cofactor-context clashes; high strain Δ 31.3 Open pose
T03 — T03 1 poses · report selection_import_t03
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
332 3.566210191296415 -1.44745 -26.6287 10 14 10 0.50 0.57 0.80 0.80 - no geometry warning; 7 clashes; 3 protein clashes 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
345 3.858845350060888 -1.39675 -24.8616 8 14 11 0.52 0.60 0.80 0.80 - no geometry warning; 8 clashes; 3 protein clashes 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
319 4.2834356851988105 -1.2485 -24.388 10 13 3 0.25 0.00 0.00 1.00 - no geometry warning; 6 clashes; 4 protein clashes; moderate strain Δ 24.1 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
240 4.295306117068615 -1.44832 -25.4888 12 18 14 0.88 0.25 0.40 0.50 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.6 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
226 4.722098174019196 -1.39318 -26.0715 11 13 12 0.71 0.38 0.36 0.36 - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 21.0 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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