Ligand profile

ZINC4692944

Virtual-screening candidate from ZINC.

Bound to: VK055_1888 — methionine aminotransferase, PLP-dependent

Via homolog UniProt Q16773 Formula C₁₄H₁₃NO₂
Tanimoto 0.72
Mol. weight 227.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4692944
UniProt (similar protein)
Q16773
Tanimoto
0.722
Target protein
VK055_1888

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.26 Da
LogP (Crippen) 3.21
H-bond donors 2
H-bond acceptors 1
TPSA 53.09 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.07
Formula C₁₄H₁₃NO₂

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 3.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.3
  • LogP ≤ 5 3.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(/C=C/c1c[nH]c2ccccc12)=C\C(=O)O
InChI 
InChI=1S/C14H13NO2/c1-10(8-14(16)17)6-7-11-9-15-13-5-3-2-4-12(11)13/h2-9,15H,1H3,(H,16,17)/b7-6+,10-8+
InChIKey 
MYZOWPQEARTBQG-LQPGMRSMSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL445966
Homolog
Q16773

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_1888.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)