FAIRMol

KB_HAT_137

ID 3401

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

SMILES: COc1cc(-c2noc(CC#N)n2)ccc1OC(F)F

Formula: C12H9F2N3O3 | MW: 281.218

LogP: 2.412680000000001 | TPSA: 81.17

HBA/HBD: 6/- | RotB: 5

InChIKey: XOFIUDVJBGXRFZ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N ×3 H-bond acceptor O ×3 Gatekeeper aromatic

Functional group

Nitrile Fluorine ×2 Difluoromethyl Aryl ether ×2 Ether ×2

Ring system

Benzene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.226820-
DOCK_BASE_INTER_RANK-1.243990-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK2.197555-
DOCK_FINAL_RANK2.961588-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.623291-
DOCK_MAX_CLASH_OVERLAP0.623336-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.159648-
DOCK_PRE_RANK2.921753-
DOCK_PRIMARY_POSE_ID6544-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t10-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_SCAFFOLDc1ccc(-c2ncon2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ncon2)cc1-
DOCK_SCORE-17.327600-
DOCK_SCORE-17.583600-
DOCK_SCORE_INTER-24.536400-
DOCK_SCORE_INTER-24.879700-
DOCK_SCORE_INTER_KCAL-5.860421-
DOCK_SCORE_INTER_KCAL-5.942417-
DOCK_SCORE_INTER_NORM-1.226820-
DOCK_SCORE_INTER_NORM-1.243990-
DOCK_SCORE_INTRA7.208840-
DOCK_SCORE_INTRA7.296130-
DOCK_SCORE_INTRA_KCAL1.721803-
DOCK_SCORE_INTRA_KCAL1.742651-
DOCK_SCORE_INTRA_NORM0.364807-
DOCK_SCORE_INTRA_NORM0.360442-
DOCK_SCORE_KCAL-4.199773-
DOCK_SCORE_KCAL-4.138628-
DOCK_SCORE_NORM-0.879180-
DOCK_SCORE_NORM-0.866379-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H9F2N3O3-
DOCK_SOURCE_FORMULAC12H9F2N3O3-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.412680-
DOCK_SOURCE_LOGP2.412680-
DOCK_SOURCE_MW281.218000-
DOCK_SOURCE_MW281.218000-
DOCK_SOURCE_NAMEZ85923391-
DOCK_SOURCE_NAMEKB_HAT_137-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA81.170000-
DOCK_SOURCE_TPSA81.170000-
DOCK_STRAIN_DELTA28.401339-
DOCK_STRAIN_DELTA29.487223-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT10-
EXACT_MASS281.061197588Da
FORMULAC12H9F2N3O3-
HBA6-
HBD0-
LOGP2.412680000000001-
MOL_WEIGHT281.218g/mol
QED_SCORE0.836681416042819-
ROTATABLE_BONDS5-
TPSA81.17A^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
T10 T10 selection_import_t10 2
native pose available
 2.197554910956658 -17.5836 17 1.00 - Best pose
T10 — T10 2 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
57 2.197554910956658 -1.24399 -17.5836 12 17 17 1.00 0.62 0.55 0.64 - no geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 28.4 Open pose
448 2.9615884095047 -1.22682 -17.3276 12 17 17 1.00 0.62 0.55 0.64 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.5 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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