Ligand profile

ZINC2579880

Virtual-screening candidate from ZINC.

Bound to: VK055_4856 — o-succinylbenzoate synthase

Via homolog UniProt Q47Q21 Formula C₁₂H₁₃IO₃
Tanimoto 0.52
Mol. weight 332.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2579880
UniProt (similar protein)
Q47Q21
Tanimoto
0.515
Target protein
VK055_4856

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.14 Da
LogP (Crippen) 3.12
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.33
Formula C₁₂H₁₃IO₃

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 54.4
  • −1 ≤ LogP ≤ 5 3.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.1
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCC(=O)c1ccccc1I
InChI 
InChI=1S/C12H13IO3/c13-10-6-2-1-5-9(10)11(14)7-3-4-8-12(15)16/h1-2,5-6H,3-4,7-8H2,(H,15,16)
InChIKey 
UJVVKJITTRJRDR-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
OSB
Homolog
Q47Q21

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_4856.

PDB 3

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)