Ligand profile

MXE

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

Bound to: KP13_02480 — HTH-type transcriptional regulator

Via homolog PDB 3iwf UniProt A0A0H2VHQ2 Formula C₃H₈O₂
Mol. weight 76.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MXE
PDB
3iwf
UniProt (similar protein)
A0A0H2VHQ2
Target protein
KP13_02480

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 76.09 Da
LogP (Crippen) -0.37
H-bond donors 1
H-bond acceptors 2
TPSA 29.46 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 1.00
Formula C₃H₈O₂

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 -0.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 76.1
  • LogP ≤ 5 -0.37
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCO
InChI 
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
InChIKey 
XNWFRZJHXBZDAG-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
PF01418

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_02480.

PDB 2

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)