Ligand profile

ZINC118930987

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WGT1 Formula C₁₉H₃₀O₃
Tanimoto 0.70
Mol. weight 306.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC118930987
UniProt (similar protein)
P9WGT1
Tanimoto
0.698
Target protein
VK055_0406

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.45 Da
LogP (Crippen) 2.93
H-bond donors 2
H-bond acceptors 3
TPSA 57.53 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 22
Fraction sp³ C 0.95
Formula C₁₉H₃₀O₃

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 57.5
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.4
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O
InChI 
InChI=1S/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-16,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16-,18-,19+/m1/s1
InChIKey 
ACXNWFRSEGWJGF-HCDQPFODSA-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)