Ligand profile

ZINC4429686

Virtual-screening candidate from ZINC.

Bound to: VK055_2163 — cytochrome o ubiquinol oxidase subunit IV

Via homolog UniProt P0ABJ6 Formula C₁₅H₃₀O₄
Tanimoto 0.81
Mol. weight 274.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4429686
UniProt (similar protein)
P0ABJ6
Tanimoto
0.808
Target protein
VK055_2163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.40 Da
LogP (Crippen) 3.33
H-bond donors 0
H-bond acceptors 4
TPSA 44.76 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.93
Formula C₁₅H₃₀O₄

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 44.8
  • −1 ≤ LogP ≤ 5 3.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.4
  • LogP ≤ 5 3.33
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 44.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(=O)OCCOCCOCCCC
InChI 
InChI=1S/C15H30O4/c1-3-5-7-8-9-15(16)19-14-13-18-12-11-17-10-6-4-2/h3-14H2,1-2H3
InChIKey 
JYNTZJFEZCZUHK-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)