Ligand profile

ZINC489727

Virtual-screening candidate from ZINC.

Bound to: VK055_3030 — tyrosine aminotransferase

Via homolog UniProt P00509 Formula C₁₉H₁₆N₂O
Tanimoto 0.69
Mol. weight 288.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC489727
UniProt (similar protein)
P00509
Tanimoto
0.694
Target protein
VK055_3030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.35 Da
LogP (Crippen) 4.46
H-bond donors 2
H-bond acceptors 1
TPSA 48.65 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.11
Formula C₁₉H₁₆N₂O

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 48.6
  • −1 ≤ LogP ≤ 5 4.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.4
  • LogP ≤ 5 4.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 48.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChI 
InChI=1S/C19H16N2O/c22-19(16-12-21-18-8-4-2-6-15(16)18)10-9-13-11-20-17-7-3-1-5-14(13)17/h1-8,11-12,20-21H,9-10H2
InChIKey 
OOYJJJUYPUQBKK-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
IOP
Homolog
P00509

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_3030.

PDB 31

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)