Ligand profile

ZINC3844946

Virtual-screening candidate from ZINC.

Bound to: VK055_3138 — 3-octaprenyl-4-hydroxybenzoate decarboxylase

Via homolog UniProt A2QHE5 Formula C₁₂H₆O₄
Tanimoto 0.73
Mol. weight 214.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3844946
UniProt (similar protein)
A2QHE5
Tanimoto
0.727
Target protein
VK055_3138

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.18 Da
LogP (Crippen) 0.56
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₆O₄

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 74.6
  • −1 ≤ LogP ≤ 5 0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.2
  • LogP ≤ 5 0.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C#Cc1cccc(C#CC(=O)O)c1
InChI 
InChI=1S/C12H6O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-3,8H,(H,13,14)(H,15,16)
InChIKey 
XVVZNUZEEZZOIF-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
JQ8
Homolog
A2QHE5

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_3138.

PDB 22

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)