Ligand profile

CQX

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_20485 — Cytochrome o ubiquinol oxidase subunit 3

Via homolog PDB 6jy3 UniProt P00415 Formula C₁₈H₃₆O₇
Mol. weight 364.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CQX
PDB
6jy3
UniProt (similar protein)
P00415
Target protein
KP13_20485

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.48 Da
LogP (Crippen) 0.96
H-bond donors 4
H-bond acceptors 7
TPSA 108.61 Ų
Rotatable bonds 14
Aromatic rings 0 / 1
Heavy atoms 25
Fraction sp³ C 1.00
Formula C₁₈H₃₆O₇

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 108.6
  • −1 ≤ LogP ≤ 5 0.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 364.5
  • LogP ≤ 5 0.96
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 108.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCOCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI 
InChI=1S/C18H36O7/c1-2-3-4-5-6-7-8-9-10-23-11-12-24-18-17(22)16(21)15(20)14(13-19)25-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKey 
VOSUWWUWOMLIMI-ZBRFXRBCSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00115' 'PF02790' 'PF02937

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_20485.

PDB 29

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)