Ligand profile

ZINC169795588

Virtual-screening candidate from ZINC.

Bound to: VK055_4419 — phenolic acid decarboxylase subunit C

Via homolog UniProt A6T7M3 Formula C₁₂H₂₃F₃O
Tanimoto 0.50
Mol. weight 240.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169795588
UniProt (similar protein)
A6T7M3
Tanimoto
0.500
Target protein
VK055_4419

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.31 Da
LogP (Crippen) 4.44
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₂H₂₃F₃O

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 20.2
  • −1 ≤ LogP ≤ 5 4.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 4.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCCCCCCCCCCC(F)(F)F
InChI 
InChI=1S/C12H23F3O/c13-12(14,15)10-8-6-4-2-1-3-5-7-9-11-16/h16H,1-11H2
InChIKey 
CEOPJYKIBUIKCK-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
9JE
Homolog
A6T7M3

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_4419.

PDB 3

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)