Ligand profile

ZINC5820125

Virtual-screening candidate from ZINC.

Bound to: VK055_2163 — cytochrome o ubiquinol oxidase subunit IV

Via homolog UniProt P0ABJ6 Formula C₁₈H₃₄O₆
Tanimoto 0.83
Mol. weight 346.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5820125
UniProt (similar protein)
P0ABJ6
Tanimoto
0.833
Target protein
VK055_2163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.46 Da
LogP (Crippen) 3.27
H-bond donors 0
H-bond acceptors 6
TPSA 71.06 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.89
Formula C₁₈H₃₄O₆

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 71.1
  • −1 ≤ LogP ≤ 5 3.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.5
  • LogP ≤ 5 3.27
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 71.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)OCCOCCOCCOC(=O)CCCCC
InChI 
InChI=1S/C18H34O6/c1-3-5-7-9-17(19)23-15-13-21-11-12-22-14-16-24-18(20)10-8-6-4-2/h3-16H2,1-2H3
InChIKey 
WPMUZECMAFLDQO-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)