Ligand profile

ZINC1532858

Virtual-screening candidate from ZINC.

Bound to: VK055_0721 — putative gamma-glutamyltransferase ywrD

Via homolog UniProt P18956 Formula C₈H₁₃NO₆
Tanimoto 0.59
Mol. weight 219.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1532858
UniProt (similar protein)
P18956
Tanimoto
0.593
Target protein
VK055_0721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 219.19 Da
LogP (Crippen) -0.80
H-bond donors 3
H-bond acceptors 5
TPSA 126.92 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.62
Formula C₈H₁₃NO₆

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 126.9
  • −1 ≤ LogP ≤ 5 -0.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 219.2
  • LogP ≤ 5 -0.80
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 126.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O
InChI 
InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1
InChIKey 
GNISQJGXJIDKDJ-YFKPBYRVSA-N

Provenance

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

Method
LigQ nearest_k
Query
GGL
Homolog
P18956

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)