Ligand profile

ZINC201768036

Virtual-screening candidate from ZINC.

Bound to: VK055_3645 — 4-aminobutyrate transaminase

Via homolog UniProt A1R958 Formula C₁₂H₂₅NO₆
Tanimoto 0.54
Mol. weight 279.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC201768036
UniProt (similar protein)
A1R958
Tanimoto
0.542
Target protein
VK055_3645

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 279.33 Da
LogP (Crippen) -0.12
H-bond donors 2
H-bond acceptors 6
TPSA 100.24 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.92
Formula C₁₂H₂₅NO₆

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 100.2
  • −1 ≤ LogP ≤ 5 -0.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 279.3
  • LogP ≤ 5 -0.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 100.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCOCCOCCOCCOCCCC(=O)O
InChI 
InChI=1S/C12H25NO6/c13-3-5-17-7-9-19-11-10-18-8-6-16-4-1-2-12(14)15/h1-11,13H2,(H,14,15)
InChIKey 
FZYUSPZHUYZRPZ-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)