Ligand profile

ZINC1715395

Virtual-screening candidate from ZINC.

Bound to: VK055_4141 — ubiquinone biosynthesis hydroxylase, UbiH/UbiF/VisC/COQ6 family protein

Via homolog UniProt Q9HWJ1 Formula C₁₃H₁₀O₃
Tanimoto 0.58
Mol. weight 214.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1715395
UniProt (similar protein)
Q9HWJ1
Tanimoto
0.581
Target protein
VK055_4141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.22 Da
LogP (Crippen) 2.50
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.08
Formula C₁₃H₁₀O₃

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 2.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.2
  • LogP ≤ 5 2.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC(=O)c1cccc2ccccc12
InChI 
InChI=1S/C13H10O3/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,15,16)
InChIKey 
YGCKKKCVWWRSMG-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
61M
Homolog
Q9HWJ1

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_4141.

PDB 1

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

Ligand PDB entry

ZINC 25

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

Compound Similarity (Tanimoto)