Ligand profile

PEU

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

Bound to: KP13_05566 — LysR family transcriptional regulator

Via homolog PDB 2y7p UniProt Q7WT50 Formula 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
KP13_05566

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.

  • TPSA ≤ 90 Ų 269.4
  • −1 ≤ LogP ≤ 5 0.06
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 Target 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 ligands for this protein

Quick navigation to other ligands bound to KP13_05566.

PDB 8

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)