Ligand profile

ZINC395014

Virtual-screening candidate from ZINC.

Bound to: VK055_3206 — branched-chain amino acid aminotransferase

Via homolog UniProt Q5SM19 Formula C₁₁H₁₈O₄
Tanimoto 0.74
Mol. weight 214.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC395014
UniProt (similar protein)
Q5SM19
Tanimoto
0.739
Target protein
VK055_3206

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.26 Da
LogP (Crippen) 2.28
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.82
Formula C₁₁H₁₈O₄

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 74.6
  • −1 ≤ LogP ≤ 5 2.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.3
  • LogP ≤ 5 2.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC1(CC(=O)O)CCCCCC1
InChI 
InChI=1S/C11H18O4/c12-9(13)7-11(8-10(14)15)5-3-1-2-4-6-11/h1-8H2,(H,12,13)(H,14,15)
InChIKey 
XFLACBVNBXGJKW-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
GBN
Homolog
Q5SM19

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_3206.

PDB 11

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)