Ligand profile

ZINC1682726

Virtual-screening candidate from ZINC.

Bound to: VK055_2163 — cytochrome o ubiquinol oxidase subunit IV

Via homolog UniProt P0ABJ6 Formula C₁₃H₂₄O₄
Tanimoto 0.78
Mol. weight 244.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1682726
UniProt (similar protein)
P0ABJ6
Tanimoto
0.783
Target protein
VK055_2163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.33 Da
LogP (Crippen) 2.84
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.85
Formula C₁₃H₂₄O₄

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 52.6
  • −1 ≤ LogP ≤ 5 2.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.3
  • LogP ≤ 5 2.84
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCOC(=O)CCCCCC(=O)OCCC
InChI 
InChI=1S/C13H24O4/c1-3-10-16-12(14)8-6-5-7-9-13(15)17-11-4-2/h3-11H2,1-2H3
InChIKey 
PKQHRIXOXXYVJL-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
U9V
Homolog
P0ABJ6

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_2163.

PDB 4

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)