Ligand profile

ZINC3598350

Virtual-screening candidate from ZINC.

Bound to: VK055_3030 — tyrosine aminotransferase

Via homolog UniProt P00509 Formula C₁₈H₁₈N₂O
Tanimoto 0.68
Mol. weight 278.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3598350
UniProt (similar protein)
P00509
Tanimoto
0.684
Target protein
VK055_3030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 278.36 Da
LogP (Crippen) 3.42
H-bond donors 2
H-bond acceptors 1
TPSA 44.89 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.17
Formula C₁₈H₁₈N₂O

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 44.9
  • −1 ≤ LogP ≤ 5 3.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 278.4
  • LogP ≤ 5 3.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 44.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1c[nH]c2ccccc12)NCc1ccccc1
InChI 
InChI=1S/C18H18N2O/c21-18(20-12-14-6-2-1-3-7-14)11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,19H,10-12H2,(H,20,21)
InChIKey 
XSSVXNYSJYYDBR-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)