Ligand profile

8GF

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

Bound to: VK055_0407 — acetolactate synthase, catabolic

Via homolog PDB 6wo1 UniProt Q96VZ6 Formula C₅H₇N₃
Mol. weight 109.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8GF
PDB
6wo1
UniProt (similar protein)
Q96VZ6
Target protein
VK055_0407

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 109.13 Da
LogP (Crippen) 0.37
H-bond donors 1
H-bond acceptors 3
TPSA 51.80 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 8
Fraction sp³ C 0.20
Formula C₅H₇N₃

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 51.8
  • −1 ≤ LogP ≤ 5 0.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 109.1
  • LogP ≤ 5 0.37
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 51.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nccc(n1)N
InChI 
InChI=1S/C5H7N3/c1-4-7-3-2-5(6)8-4/h2-3H,1H3,(H2,6,7,8)
InChIKey 
GKVDLTTVBNOGNJ-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
PF02775

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_0407.

PDB 38

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

Ligand PDB entry

ChEMBL 37

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)