Ligand profile

ZINC101034896

Virtual-screening candidate from ZINC.

Bound to: VK055_2161 — cytochrome o ubiquinol oxidase, subunit I

Via homolog UniProt P0ABI8 Formula C₂₂H₄₂O₆
Tanimoto 0.88
Mol. weight 402.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC101034896
UniProt (similar protein)
P0ABI8
Tanimoto
0.875
Target protein
VK055_2161

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.57 Da
LogP (Crippen) 4.83
H-bond donors 0
H-bond acceptors 6
TPSA 71.06 Ų
Rotatable bonds 21
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.91
Formula C₂₂H₄₂O₆

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 4.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.6
  • LogP ≤ 5 4.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 71.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC
InChI 
InChI=1S/C22H42O6/c1-3-5-7-9-11-13-21(23)27-19-17-25-15-16-26-18-20-28-22(24)14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey 
YJGHMLJGPSVSLF-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
U9V
Homolog
P0ABI8

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_2161.

PDB 33

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)