Ligand profile

ZINC72334032

Virtual-screening candidate from ZINC.

Bound to: VK055_0721 — putative gamma-glutamyltransferase ywrD

Via homolog UniProt A0A6G6IRK3 Formula C₁₃H₂₃NO₃
Tanimoto 0.60
Mol. weight 241.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72334032
UniProt (similar protein)
A0A6G6IRK3
Tanimoto
0.600
Target protein
VK055_0721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.33 Da
LogP (Crippen) 3.27
H-bond donors 1
H-bond acceptors 4
TPSA 58.89 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.85
Formula C₁₃H₂₃NO₃

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 58.9
  • −1 ≤ LogP ≤ 5 3.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.3
  • LogP ≤ 5 3.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 58.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCCCCCCC/C(=N\O)CCCO1
InChI 
InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2/b14-12+
InChIKey 
LIYARNGEJVBOBI-WYMLVPIESA-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.

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)