Ligand profile

ZINC1652036

Virtual-screening candidate from ZINC.

Bound to: VK055_1076 — zinc-binding dehydrogenase family protein

Via homolog UniProt P00330 Formula C₅H₆F₆O₂
Tanimoto 0.50
Mol. weight 212.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1652036
UniProt (similar protein)
P00330
Tanimoto
0.500
Target protein
VK055_1076

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.09 Da
LogP (Crippen) 0.88
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₅H₆F₆O₂

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 40.5
  • −1 ≤ LogP ≤ 5 0.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.1
  • LogP ≤ 5 0.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCC(F)(F)C(F)(F)C(F)(F)CO
InChI 
InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2
InChIKey 
IELVMUPSWDZWSD-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
ETF
Homolog
P00330

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_1076.

PDB 9

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)