Ligand profile

ZINC40470158

Virtual-screening candidate from ZINC.

Bound to: VK055_3645 — 4-aminobutyrate transaminase

Via homolog UniProt A1R958 Formula C₁₀H₂₀N₂O₃
Tanimoto 0.58
Mol. weight 216.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC40470158
UniProt (similar protein)
A1R958
Tanimoto
0.577
Target protein
VK055_3645

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.28 Da
LogP (Crippen) 0.49
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.80
Formula C₁₀H₂₀N₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 92.4
  • −1 ≤ LogP ≤ 5 0.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.3
  • LogP ≤ 5 0.49
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC(=O)NCCCCCC(=O)O
InChI 
InChI=1S/C10H20N2O3/c11-7-4-5-9(13)12-8-3-1-2-6-10(14)15/h1-8,11H2,(H,12,13)(H,14,15)
InChIKey 
RJXZMHVOZCBGSF-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
ABU
Homolog
A1R958

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_3645.

PDB 6

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)