Ligand profile

ZINC139862480

Virtual-screening candidate from ZINC.

Bound to: VK055_0721 — putative gamma-glutamyltransferase ywrD

Via homolog UniProt A0A6G6IRK3 Formula C₁₄H₂₄O₇
Tanimoto 0.65
Mol. weight 304.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC139862480
UniProt (similar protein)
A0A6G6IRK3
Tanimoto
0.650
Target protein
VK055_0721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.34 Da
LogP (Crippen) 0.70
H-bond donors 0
H-bond acceptors 7
TPSA 80.29 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 21
Fraction sp³ C 0.86
Formula C₁₄H₂₄O₇

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 80.3
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.3
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 80.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCCCC(=O)OCCOCCOCCOCCO1
InChI 
InChI=1S/C14H24O7/c15-13-3-1-2-4-14(16)21-12-10-19-8-6-17-5-7-18-9-11-20-13/h1-12H2
InChIKey 
RHCGDHDPVLXYLX-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.

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)