Binder profile

PE5

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

Bound to: PA0687 — type II secretion system protein

Via homolog PDB 3c1q UniProt P45780 C18H38O9
Mol. weight 398.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PE5
PDB
3c1q
UniProt (similar protein)
P45780
Target protein
PA0687

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.49 Da
LogP (Crippen) 0.13
H-bond donors 1
H-bond acceptors 9
TPSA 94.07 Ų
Rotatable bonds 24
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 1.00
Formula C18H38O9

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 398.5
  • LogP ≤ 5 0.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 24
  • TPSA ≤ 140 Ų 94.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3
InChIKey 
CUDPPTPIUWYGFI-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
PF00482

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0687.

ZINC 50

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

Compound Similarity (Tanimoto)