Ligand profile

ZINC19943608

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WGT1 Formula C₁₉H₂₈O₃
Tanimoto 0.70
Mol. weight 304.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19943608
UniProt (similar protein)
P9WGT1
Tanimoto
0.696
Target protein
VK055_0406

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.43 Da
LogP (Crippen) 3.14
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 22
Fraction sp³ C 0.89
Formula C₁₉H₂₈O₃

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 54.4
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.4
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
InChI 
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17-,18+,19+/m1/s1
InChIKey 
IUNYGQONJQTULL-DVHZXHDHSA-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)