FAIRMol

Z46095617

ID 2040

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCCCC1

Formula: C16H18N2O3 | MW: 286.33099999999996

LogP: 2.4536800000000007 | TPSA: 93.35

HBA/HBD: 4/3 | RotB: 3

InChIKey: XMFXBOGXTNAKKW-XYOKQWHBSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

Acrylamide Catechol Michael acceptor Chalcone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Secondary amine Nitrile Phenol ×2 Enone Alkene

Ring system

Benzene Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.986183-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK5.699747-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616263-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK5.497816-
DOCK_PRIMARY_POSE_ID19463-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_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:THR74;A:TYR49-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NC1CCCCC1-
DOCK_SCORE-15.922600-
DOCK_SCORE_INTER-20.709800-
DOCK_SCORE_INTER_KCAL-4.946453-
DOCK_SCORE_INTER_NORM-0.986183-
DOCK_SCORE_INTRA4.787290-
DOCK_SCORE_INTRA_KCAL1.143425-
DOCK_SCORE_INTRA_NORM0.227966-
DOCK_SCORE_KCAL-3.803049-
DOCK_SCORE_NORM-0.758217-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FORMULAC16H18N2O3-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP2.453680-
DOCK_SOURCE_MW286.331000-
DOCK_SOURCE_NAMEZ46095617-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA93.350000-
DOCK_STRAIN_DELTA15.365513-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
EXACT_MASS286.13174243599997Da
FORMULAC16H18N2O3-
HBA4-
HBD3-
LOGP2.4536800000000007-
MOL_WEIGHT286.33099999999996g/mol
QED_SCORE0.45178332269251903-
ROTATABLE_BONDS3-
TPSA93.35A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T10 4
native pose available
 5.699746609102825 -15.9226 16 0.94 - Best pose
T10 — T10 4 poses · report dockmulti_91311c650f2e_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
1657 5.699746609102825 -0.986183 -15.9226 13 16 16 0.94 0.46 0.45 0.82 - no geometry warning; 7 clashes; 16 protein contact clashes; moderate strain Δ 15.4 Open pose
1655 7.69837060113239 -0.975737 -18.7469 10 13 11 0.65 0.31 0.36 0.45 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 16.4 Open pose
1656 8.283320827765772 -1.07732 -22.5939 10 19 17 1.00 0.46 0.55 0.64 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 12.9 Open pose
1654 9.083796230478935 -1.05027 -19.4248 11 19 17 1.00 0.46 0.45 0.64 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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