Ligand profile

ZINC2574061

Virtual-screening candidate from ZINC.

Bound to: VK055_4857 — O-succinylbenzoate-CoA ligase

Via homolog UniProt Q8GN86 Formula C₁₃H₉ClO₂
Tanimoto 0.77
Mol. weight 232.67 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2574061
UniProt (similar protein)
Q8GN86
Tanimoto
0.769
Target protein
VK055_4857

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.67 Da
LogP (Crippen) 3.71
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₃H₉ClO₂

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 3.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.7
  • LogP ≤ 5 3.71
  • 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 
O=C(O)c1cccc(-c2cccc(Cl)c2)c1
InChI 
InChI=1S/C13H9ClO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)
InChIKey 
CUYOMAWUBKMNDE-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
3BZ
Homolog
Q8GN86

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_4857.

PDB 12

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)