Ligand profile

ZINC1710770

Virtual-screening candidate from ZINC.

Bound to: VK055_2309 — L-2-hydroxyglutarate oxidase

Via homolog UniProt Q3ZDR0 Formula C₁₂H₈O₃
Tanimoto 0.62
Mol. weight 200.19 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1710770
UniProt (similar protein)
Q3ZDR0
Tanimoto
0.615
Target protein
VK055_2309

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.19 Da
LogP (Crippen) 2.35
H-bond donors 0
H-bond acceptors 3
TPSA 47.28 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₂H₈O₃

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 47.3
  • −1 ≤ LogP ≤ 5 2.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 2.35
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 47.3
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C(=O)c1ccco1)c1ccccc1
InChI 
InChI=1S/C12H8O3/c13-11(9-5-2-1-3-6-9)12(14)10-7-4-8-15-10/h1-8H
InChIKey 
RRHBYDSLXIHTGW-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
Q3ZDR0

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)