Ligand profile

ZINC2382313444

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WGT1 Formula C₂₀H₃₂O₂
Tanimoto 0.70
Mol. weight 304.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382313444
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 304.47 Da
LogP (Crippen) 4.21
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 22
Fraction sp³ C 0.95
Formula C₂₀H₃₂O₂

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 37.3
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.5
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C[C@@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]12
InChI 
InChI=1S/C20H32O2/c1-12-11-20(3)16(6-7-17(20)22)15-5-4-13-10-14(21)8-9-19(13,2)18(12)15/h12-16,18,21H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20+/m0/s1
InChIKey 
FHSSMFXPNPSOIA-JSDJAJSQSA-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)