Ligand profile

ZINC85394426

Virtual-screening candidate from ZINC.

Bound to: VK055_2309 — L-2-hydroxyglutarate oxidase

Via homolog UniProt P40859 Formula C₁₀H₆O₅
Tanimoto 0.67
Mol. weight 206.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85394426
UniProt (similar protein)
P40859
Tanimoto
0.667
Target protein
VK055_2309

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.15 Da
LogP (Crippen) 1.80
H-bond donors 1
H-bond acceptors 4
TPSA 80.65 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₀H₆O₅

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 80.6
  • −1 ≤ LogP ≤ 5 1.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.2
  • LogP ≤ 5 1.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 80.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(C(=O)c2ccco2)o1
InChI 
InChI=1S/C10H6O5/c11-9(6-2-1-5-14-6)7-3-4-8(15-7)10(12)13/h1-5H,(H,12,13)
InChIKey 
WYISRITZDZBZAI-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
FOA
Homolog
P40859

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_2309.

PDB 11

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)