Ligand profile

ZINC9667362

Virtual-screening candidate from ZINC.

Bound to: VK055_1071 — tyrosine aminotransferase

Via homolog UniProt P00509 Formula C₁₂H₁₃NO₂S
Tanimoto 0.66
Mol. weight 235.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9667362
UniProt (similar protein)
P00509
Tanimoto
0.658
Target protein
VK055_1071

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.31 Da
LogP (Crippen) 2.88
H-bond donors 2
H-bond acceptors 2
TPSA 53.09 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.25
Formula C₁₂H₁₃NO₂S

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 53.1
  • −1 ≤ LogP ≤ 5 2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.3
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCSCc1c[nH]c2ccccc12
InChI 
InChI=1S/C12H13NO2S/c14-12(15)5-6-16-8-9-7-13-11-4-2-1-3-10(9)11/h1-4,7,13H,5-6,8H2,(H,14,15)
InChIKey 
YQKXMUZBJDTXBT-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_1071.

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)