FAIRMol

Z19657714

ID 1845

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

SMILES: c1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1

Formula: C16H12N6OS | MW: 336.38000000000005

LogP: 3.004600000000001 | TPSA: 82.52

HBA/HBD: 7/- | RotB: 5

InChIKey: AIWGSZGJPSCRBJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×6 H-bond acceptor O Gatekeeper aromatic ×2

Functional group

Sulfide

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.061270-
DOCK_BASE_INTER_RANK-1.171650-
DOCK_BASE_INTER_RANK-1.178750-
DOCK_BASE_INTER_RANK-1.317480-
DOCK_BASE_INTER_RANK-0.798180-
DOCK_BASE_INTER_RANK-1.080080-
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_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.725512-
DOCK_FINAL_RANK2.455788-
DOCK_FINAL_RANK4.493008-
DOCK_FINAL_RANK3.262628-
DOCK_FINAL_RANK2.245425-
DOCK_FINAL_RANK2.656307-
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:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2281-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY1611-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_OVERLAP0.615326-
DOCK_MAX_CLASH_OVERLAP0.615305-
DOCK_MAX_CLASH_OVERLAP0.615268-
DOCK_MAX_CLASH_OVERLAP0.615377-
DOCK_MAX_CLASH_OVERLAP0.615276-
DOCK_MAX_CLASH_OVERLAP0.615308-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.693767-
DOCK_PRE_RANK2.443403-
DOCK_PRE_RANK4.480122-
DOCK_PRE_RANK3.227727-
DOCK_PRE_RANK2.225984-
DOCK_PRE_RANK2.639883-
DOCK_PRIMARY_POSE_ID2546-
DOCK_PRIMARY_POSE_ID3196-
DOCK_PRIMARY_POSE_ID7949-
DOCK_PRIMARY_POSE_ID12695-
DOCK_PRIMARY_POSE_ID13386-
DOCK_PRIMARY_POSE_ID14082-
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_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER227;A:TYR191;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL228;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY161;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER162;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:SER394;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:GLY70;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1-
DOCK_SCORE-20.840100-
DOCK_SCORE-27.483800-
DOCK_SCORE-26.529700-
DOCK_SCORE-28.719700-
DOCK_SCORE-16.734900-
DOCK_SCORE-25.133200-
DOCK_SCORE_INTER-25.470600-
DOCK_SCORE_INTER-28.119600-
DOCK_SCORE_INTER-28.290000-
DOCK_SCORE_INTER-31.619400-
DOCK_SCORE_INTER-19.156300-
DOCK_SCORE_INTER-25.922000-
DOCK_SCORE_INTER_KCAL-6.083551-
DOCK_SCORE_INTER_KCAL-6.716254-
DOCK_SCORE_INTER_KCAL-6.756953-
DOCK_SCORE_INTER_KCAL-7.552167-
DOCK_SCORE_INTER_KCAL-4.575406-
DOCK_SCORE_INTER_KCAL-6.191366-
DOCK_SCORE_INTER_NORM-1.061270-
DOCK_SCORE_INTER_NORM-1.171650-
DOCK_SCORE_INTER_NORM-1.178750-
DOCK_SCORE_INTER_NORM-1.317480-
DOCK_SCORE_INTER_NORM-0.798180-
DOCK_SCORE_INTER_NORM-1.080080-
DOCK_SCORE_INTRA4.630480-
DOCK_SCORE_INTRA0.635801-
DOCK_SCORE_INTRA1.760350-
DOCK_SCORE_INTRA2.886910-
DOCK_SCORE_INTRA2.421420-
DOCK_SCORE_INTRA0.788781-
DOCK_SCORE_INTRA_KCAL1.105972-
DOCK_SCORE_INTRA_KCAL0.151859-
DOCK_SCORE_INTRA_KCAL0.420453-
DOCK_SCORE_INTRA_KCAL0.689527-
DOCK_SCORE_INTRA_KCAL0.578346-
DOCK_SCORE_INTRA_KCAL0.188397-
DOCK_SCORE_INTRA_NORM0.192937-
DOCK_SCORE_INTRA_NORM0.026492-
DOCK_SCORE_INTRA_NORM0.073348-
DOCK_SCORE_INTRA_NORM0.120288-
DOCK_SCORE_INTRA_NORM0.100893-
DOCK_SCORE_INTRA_NORM0.032866-
DOCK_SCORE_KCAL-4.977575-
DOCK_SCORE_KCAL-6.564396-
DOCK_SCORE_KCAL-6.336513-
DOCK_SCORE_KCAL-6.859585-
DOCK_SCORE_KCAL-3.997064-
DOCK_SCORE_KCAL-6.002964-
DOCK_SCORE_NORM-0.868338-
DOCK_SCORE_NORM-1.145160-
DOCK_SCORE_NORM-1.105400-
DOCK_SCORE_NORM-1.196660-
DOCK_SCORE_NORM-0.697287-
DOCK_SCORE_NORM-1.047220-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.012771-
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_NORM0.000532-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H12N6OS-
DOCK_SOURCE_FORMULAC16H12N6OS-
DOCK_SOURCE_FORMULAC16H12N6OS-
DOCK_SOURCE_FORMULAC16H12N6OS-
DOCK_SOURCE_FORMULAC16H12N6OS-
DOCK_SOURCE_FORMULAC16H12N6OS-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP3.004600-
DOCK_SOURCE_LOGP3.004600-
DOCK_SOURCE_LOGP3.004600-
DOCK_SOURCE_LOGP3.004600-
DOCK_SOURCE_LOGP3.004600-
DOCK_SOURCE_LOGP3.004600-
DOCK_SOURCE_MW336.380000-
DOCK_SOURCE_MW336.380000-
DOCK_SOURCE_MW336.380000-
DOCK_SOURCE_MW336.380000-
DOCK_SOURCE_MW336.380000-
DOCK_SOURCE_MW336.380000-
DOCK_SOURCE_NAMEZ19657714-
DOCK_SOURCE_NAMEZ19657714-
DOCK_SOURCE_NAMEZ19657714-
DOCK_SOURCE_NAMEZ19657714-
DOCK_SOURCE_NAMEZ19657714-
DOCK_SOURCE_NAMEZ19657714-
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_TPSA82.520000-
DOCK_SOURCE_TPSA82.520000-
DOCK_SOURCE_TPSA82.520000-
DOCK_SOURCE_TPSA82.520000-
DOCK_SOURCE_TPSA82.520000-
DOCK_SOURCE_TPSA82.520000-
DOCK_STRAIN_DELTA24.684573-
DOCK_STRAIN_DELTA7.810304-
DOCK_STRAIN_DELTA8.457403-
DOCK_STRAIN_DELTA26.640140-
DOCK_STRAIN_DELTA15.438265-
DOCK_STRAIN_DELTA12.509901-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT12-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS336.07933000400004Da
FORMULAC16H12N6OS-
HBA7-
HBD0-
LOGP3.004600000000001-
MOL_WEIGHT336.38000000000005g/mol
QED_SCORE0.5180317337391364-
ROTATABLE_BONDS5-
TPSA82.52A^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
 1.7255116500284249 -20.8401 12 0.63 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.2454245298281488 -16.7349 7 0.88 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.4557881244034303 -27.4838 10 0.59 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.656306600203591 -25.1332 11 0.79 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.2626283087821317 -28.7197 7 0.26 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.493007696400588 -26.5297 15 0.94 - 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
513 1.7255116500284249 -1.06127 -20.8401 2 12 12 0.63 0.17 0.20 0.20 - no geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.7 Open 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
507 2.2454245298281488 -0.79818 -16.7349 5 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 7 clashes; 1 protein clash 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
486 2.4557881244034303 -1.17165 -27.4838 4 13 10 0.59 0.29 0.33 0.40 - no geometry warning; 7 clashes; 2 protein clashes 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
524 2.656306600203591 -1.08008 -25.1332 12 14 11 0.79 0.42 0.44 0.50 - no geometry warning; 7 clashes; 2 protein clashes Open pose
T19 — T19 1 poses · report selection_import_t19
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
494 3.2626283087821317 -1.31748 -28.7197 12 18 7 0.26 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.6 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
497 4.493007696400588 -1.17875 -26.5297 10 16 15 0.94 0.50 0.40 0.40 - no geometry warning; 7 clashes; 3 protein clashes 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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