Ligand profile

ETX

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

Bound to: KP13_00140 — Zinc-type alcohol dehydrogenase-like protein

Via homolog PDB 1r37 UniProt P39462 Formula C₄H₁₀O₂
Mol. weight 90.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ETX
PDB
1r37
UniProt (similar protein)
P39462
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 90.12 Da
LogP (Crippen) 0.02
H-bond donors 1
H-bond acceptors 2
TPSA 29.46 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 1.00
Formula C₄H₁₀O₂

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 29.5
  • −1 ≤ LogP ≤ 5 0.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 90.1
  • LogP ≤ 5 0.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCO
InChI 
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChIKey 
ZNQVEEAIQZEUHB-UHFFFAOYSA-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
PF08240

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_00140.

PDB 8

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)