Ligand profile

8OZ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0488 — pentaerythritol tetranitrate reductase

Via homolog PDB 5n6g UniProt O31246 Formula C₉H₈O₂
Mol. weight 148.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8OZ
PDB
5n6g
UniProt (similar protein)
O31246
Target protein
VK055_0488

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 148.16 Da
LogP (Crippen) 1.78
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.00
Formula C₉H₈O₂

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 37.3
  • −1 ≤ LogP ≤ 5 1.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 148.2
  • LogP ≤ 5 1.78
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(c1ccccc1)C(=O)O
InChI 
InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)
InChIKey 
ONPJWQSDZCGSQM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00724

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_0488.

PDB 19

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)