Binder profile

ETE

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

Bound to: PA1498 — pyruvate kinase

Via homolog PDB 2g50 UniProt P11974 C9H20O5
Mol. weight 208.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ETE
PDB
2g50
UniProt (similar protein)
P11974
Target protein
PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.25 Da
LogP (Crippen) -0.33
H-bond donors 1
H-bond acceptors 5
TPSA 57.15 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C9H20O5

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.3
  • LogP ≤ 5 -0.33
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 57.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCO
InChI 
InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3
InChIKey 
ZNYRFEPBTVGZDN-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00224

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1498.

PDB 9

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

Ligand PDB entry

ChEMBL 69

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)