Ligand profile

ZINC4430035

Virtual-screening candidate from ZINC.

Bound to: VK055_2163 — cytochrome o ubiquinol oxidase subunit IV

Via homolog UniProt P0ABJ6 Formula C₁₄H₂₈O₄
Tanimoto 0.77
Mol. weight 260.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4430035
UniProt (similar protein)
P0ABJ6
Tanimoto
0.769
Target protein
VK055_2163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.37 Da
LogP (Crippen) 2.94
H-bond donors 0
H-bond acceptors 4
TPSA 44.76 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.93
Formula C₁₄H₂₈O₄

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 2.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.4
  • LogP ≤ 5 2.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 44.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)OCCOCCOCCCC
InChI 
InChI=1S/C14H28O4/c1-3-5-7-8-14(15)18-13-12-17-11-10-16-9-6-4-2/h3-13H2,1-2H3
InChIKey 
IGAWWAWREYIHQH-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)