Ligand profile

ZINC12929591

Virtual-screening candidate from ZINC.

Bound to: VK055_3030 — tyrosine aminotransferase

Via homolog UniProt P00509 Formula C₁₃H₁₆N₂O
Tanimoto 0.68
Mol. weight 216.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12929591
UniProt (similar protein)
P00509
Tanimoto
0.676
Target protein
VK055_3030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.28 Da
LogP (Crippen) 2.19
H-bond donors 1
H-bond acceptors 1
TPSA 36.10 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.31
Formula C₁₃H₁₆N₂O

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 36.1
  • −1 ≤ LogP ≤ 5 2.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.3
  • LogP ≤ 5 2.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 36.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=O)CCc1c[nH]c2ccccc12
InChI 
InChI=1S/C13H16N2O/c1-15(2)13(16)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,14H,7-8H2,1-2H3
InChIKey 
JYTQPORASGNTNV-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)