Binder profile

PEU

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

Bound to: PA5189 — transcriptional regulator

Via homolog PDB 2y7p UniProt Q7WT50 C55H112O28
Mol. weight 1221.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PEU
PDB
2y7p
UniProt (similar protein)
Q7WT50
Target protein
PA5189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1221.47 Da
LogP (Crippen) 0.06
H-bond donors 1
H-bond acceptors 28
TPSA 269.44 Ų
Rotatable bonds 80
Aromatic rings 0 / 0
Heavy atoms 83
Fraction sp³ C 1.00
Formula C55H112O28

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 Fail 2 violations
  • MW ≤ 500 Da 1221.5
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 28
Veber's rules Fail
  • Rotatable bonds ≤ 10 80
  • TPSA ≤ 140 Ų 269.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C55H112O28/c1-57-4-5-59-8-9-61-12-13-63-16-17-65-20-21-67-24-25-69-28-29-71-32-33-73-36-37-75-40-41-77-44-45-79-48-49-81-52-53-83-55-54-82-51-50-80-47-46-78-43-42-76-39-38-74-35-34-72-31-30-70-27-26-68-23-22-66-19-18-64-15-14-62-11-10-60-7-6-58-3-2-56/h56H,2-55H2,1H3
InChIKey 
ISGUIIHZEJGUGQ-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
PF03466

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5189.

PDB 7

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)