Binder profile

AE3

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

Bound to: PA3828 — hypothetical protein

Via homolog PDB 6mjp UniProt Q9KP75 C6H14O3
Mol. weight 134.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AE3
PDB
6mjp
UniProt (similar protein)
Q9KP75
Target protein
PA3828

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 134.18 Da
LogP (Crippen) 0.03
H-bond donors 1
H-bond acceptors 3
TPSA 38.69 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 1.00
Formula C6H14O3

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 134.2
  • LogP ≤ 5 0.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 38.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCO
InChI 
InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3
InChIKey 
XXJWXESWEXIICW-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
PF00005

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3828.

PDB 11

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)