Ligand profile

0BP

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0526 — S-(hydroxymethyl)glutathione dehydrogenase/classIII alcohol dehydrogenase

Via homolog PDB 5vjg UniProt P00327 Formula C₁₀H₈N₂
Mol. weight 156.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0BP
PDB
5vjg
UniProt (similar protein)
P00327
Target protein
VK055_0526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 156.19 Da
LogP (Crippen) 2.14
H-bond donors 0
H-bond acceptors 2
TPSA 25.78 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 12
Fraction sp³ C 0.00
Formula C₁₀H₈N₂

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 25.8
  • −1 ≤ LogP ≤ 5 2.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 156.2
  • LogP ≤ 5 2.14
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 25.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccnc(c1)c2ccccn2
InChI 
InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
InChIKey 
ROFVEXUMMXZLPA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00107' 'PF08240

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_0526.

PDB 26

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

Ligand PDB entry

ChEMBL 16

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)