Ligand profile

ZINC196715962

Virtual-screening candidate from ZINC.

Bound to: VK055_0721 — putative gamma-glutamyltransferase ywrD

Via homolog UniProt A0A6G6IRK3 Formula C₂₄H₄₀O₈
Tanimoto 0.72
Mol. weight 456.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC196715962
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 456.58 Da
LogP (Crippen) 4.41
H-bond donors 0
H-bond acceptors 8
TPSA 105.20 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 32
Fraction sp³ C 0.83
Formula C₂₄H₄₀O₈

Drug-likeness

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

Permeability proxy Check

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 105.2
  • −1 ≤ LogP ≤ 5 4.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 456.6
  • LogP ≤ 5 4.41
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 105.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCCCCCCCC(=O)OCCOC(=O)CCCCCCCCC(=O)OCCO1
InChI 
InChI=1S/C24H40O8/c25-21-13-9-5-1-2-6-10-14-22(26)30-19-20-32-24(28)16-12-8-4-3-7-11-15-23(27)31-18-17-29-21/h1-20H2
InChIKey 
AMGBSKXAVWNRGS-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)