Ligand profile

ZINC4583025

Virtual-screening candidate from ZINC.

Bound to: VK055_3232 — cadmium-induced cadmium binding protein

Via homolog UniProt A0A315GY36 Formula C₁₁H₂₂O₅
Tanimoto 0.61
Mol. weight 234.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4583025
UniProt (similar protein)
A0A315GY36
Tanimoto
0.611
Target protein
VK055_3232

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.29 Da
LogP (Crippen) 0.84
H-bond donors 0
H-bond acceptors 5
TPSA 46.15 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.82
Formula C₁₁H₂₂O₅

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 0.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.3
  • LogP ≤ 5 0.84
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=COCCOCCOCCOCCOC
InChI 
InChI=1S/C11H22O5/c1-3-13-6-7-15-10-11-16-9-8-14-5-4-12-2/h3H,1,4-11H2,2H3
InChIKey 
JRQQTJXEDHVZRQ-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
PG6
Homolog
A0A315GY36

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_3232.

PDB 1

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)