Ligand profile

ZINC49816868

Virtual-screening candidate from ZINC.

Bound to: VK055_3206 — branched-chain amino acid aminotransferase

Via homolog UniProt Q5SM19 Formula C₁₀H₁₈N₂O₃
Tanimoto 0.60
Mol. weight 214.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC49816868
UniProt (similar protein)
Q5SM19
Tanimoto
0.600
Target protein
VK055_3206

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.26 Da
LogP (Crippen) 1.08
H-bond donors 3
H-bond acceptors 2
TPSA 92.42 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.80
Formula C₁₀H₁₈N₂O₃

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 1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.3
  • LogP ≤ 5 1.08
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)NCC1(CC(=O)O)CCCCC1
InChI 
InChI=1S/C10H18N2O3/c11-9(15)12-7-10(6-8(13)14)4-2-1-3-5-10/h1-7H2,(H,13,14)(H3,11,12,15)
InChIKey 
LILWSZNSXIHZCT-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)