Ligand profile

ZINC4787572

Virtual-screening candidate from ZINC.

Bound to: VK055_3911 — luciferase oxidoreductase, group 1 family protein

Via homolog UniProt W8QCH3 Formula C₁₂H₂₄O₅
Tanimoto 0.58
Mol. weight 248.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4787572
UniProt (similar protein)
W8QCH3
Tanimoto
0.579
Target protein
VK055_3911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.32 Da
LogP (Crippen) 1.23
H-bond donors 0
H-bond acceptors 5
TPSA 46.15 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.83
Formula C₁₂H₂₄O₅

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 46.2
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.3
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=COCCOCCOCCOCCOCC
InChI 
InChI=1S/C12H24O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3H,1,4-12H2,2H3
InChIKey 
NOXDFJPKXNNWPR-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
P4G
Homolog
W8QCH3

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_3911.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 17

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)