Ligand profile

ZINC4015272

Virtual-screening candidate from ZINC.

Bound to: VK055_0721 — putative gamma-glutamyltransferase ywrD

Via homolog UniProt A0A6G6IRK3 Formula C₁₂H₂₀O₄

Tanimoto 0.72

Mol. weight 228.29 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC4015272
UniProt (similar protein): A0A6G6IRK3
Tanimoto: 0.722
Target protein: VK055_0721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.29 Da

LogP (Crippen) 2.21

H-bond donors 0

H-bond acceptors 4

TPSA 52.60 Å²

Rotatable bonds 0

Aromatic rings 0 / 1

Heavy atoms 16

Fraction sp³ C 0.83

Formula C₁₂H₂₀O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 52.6
−1 ≤ LogP ≤ 5 2.21

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 228.3
LogP ≤ 5 2.21
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 0
TPSA ≤ 140 Å² 52.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C1CCCCCCCCC(=O)OCCO1

InChI

InChI=1S/C12H20O4/c13-11-7-5-3-1-2-4-6-8-12(14)16-10-9-15-11/h1-10H2

InChIKey

XFQHIELVPOKJIM-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Query: GBL
Homolog: A0A6G6IRK3

External resources

Open this ligand in third-party databases and cheminformatics tools.

ZINC ZINC15 ZINC4015272 →
ZINC ZINC20 ZINC4015272 →
UniProt UniProt A0A6G6IRK3 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC4015272”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0721.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)