Ligand profile

ZINC257346301

Virtual-screening candidate from ZINC.

Bound to: VK055_0406 — diacetyl reductase (S-acetoin forming)

Via homolog UniProt P9WGT1 Formula C₁₉H₂₉FO
Tanimoto 0.72
Mol. weight 292.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC257346301
UniProt (similar protein)
P9WGT1
Tanimoto
0.721
Target protein
VK055_0406

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.44 Da
LogP (Crippen) 4.94
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 21
Fraction sp³ C 0.95
Formula C₁₉H₂₉FO

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 17.1
  • −1 ≤ LogP ≤ 5 4.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.4
  • LogP ≤ 5 4.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@@H]1CCC2=O
InChI 
InChI=1S/C19H29FO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,18-,19-/m0/s1
InChIKey 
XSBKZRQOPNVGLF-PDGLURSASA-N

Provenance

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

Method
LigQ nearest_k
Query
AOI
Homolog
P9WGT1

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_0406.

PDB 6

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)