Ligand profile

ZINC4758810

Virtual-screening candidate from ZINC.

Bound to: VK055_3487 — SMP-30/Gluconolaconase/LRE-like region family protein

Via homolog UniProt Q7SIG4 Formula C₁₃H₂₈O₈
Tanimoto 0.57
Mol. weight 312.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4758810
UniProt (similar protein)
Q7SIG4
Tanimoto
0.571
Target protein
VK055_3487

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.36 Da
LogP (Crippen) 0.25
H-bond donors 0
H-bond acceptors 8
TPSA 73.84 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 1.00
Formula C₁₃H₂₈O₈

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 73.8
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.4
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 73.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOC(OCCOC)(OCCOC)OCCOC
InChI 
InChI=1S/C13H28O8/c1-14-5-9-18-13(19-10-6-15-2,20-11-7-16-3)21-12-8-17-4/h5-12H2,1-4H3
InChIKey 
ONZPTGJVWTVTMO-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
DXE
Homolog
Q7SIG4

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_3487.

PDB 5

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)