Ligand profile

ZINC13526937

Virtual-screening candidate from ZINC.

Bound to: VK055_3645 — 4-aminobutyrate transaminase

Via homolog UniProt A1R958 Formula C₁₈H₃₅N₃O₄
Tanimoto 0.52
Mol. weight 357.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13526937
UniProt (similar protein)
A1R958
Tanimoto
0.519
Target protein
VK055_3645

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.50 Da
LogP (Crippen) 1.94
H-bond donors 4
H-bond acceptors 4
TPSA 121.52 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.83
Formula C₁₈H₃₅N₃O₄

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 121.5
  • −1 ≤ LogP ≤ 5 1.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.5
  • LogP ≤ 5 1.94
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O
InChI 
InChI=1S/C18H35N3O4/c19-13-7-1-4-10-16(22)20-14-8-2-5-11-17(23)21-15-9-3-6-12-18(24)25/h1-15,19H2,(H,20,22)(H,21,23)(H,24,25)
InChIKey 
JOIUZBTWMAYEQW-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)