Ligand profile

ZINC33376532

Virtual-screening candidate from ZINC.

Bound to: VK055_1888 — methionine aminotransferase, PLP-dependent

Via homolog UniProt Q16773 Formula C₁₂H₈F₃NO
Tanimoto 0.69
Mol. weight 239.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33376532
UniProt (similar protein)
Q16773
Tanimoto
0.694
Target protein
VK055_1888

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 239.20 Da
LogP (Crippen) 3.31
H-bond donors 1
H-bond acceptors 1
TPSA 32.86 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.08
Formula C₁₂H₈F₃NO

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 32.9
  • −1 ≤ LogP ≤ 5 3.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 239.2
  • LogP ≤ 5 3.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 32.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(/C=C\c1c[nH]c2ccccc12)C(F)(F)F
InChI 
InChI=1S/C12H8F3NO/c13-12(14,15)11(17)6-5-8-7-16-10-4-2-1-3-9(8)10/h1-7,16H/b6-5-
InChIKey 
NVKOBNNCHGLNGA-WAYWQWQTSA-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)