Ligand profile

E8N

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

Bound to: KP13_05547 — Phosphotriesterase family protein

Via homolog PDB 6fwe UniProt P0A434 Formula C₉H₁₈
Mol. weight 126.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
E8N
PDB
6fwe
UniProt (similar protein)
P0A434
Target protein
KP13_05547

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 126.24 Da
LogP (Crippen) 3.37
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 9
Fraction sp³ C 1.00
Formula C₉H₁₈

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.

  • TPSA ≤ 90 Ų 0.0
  • −1 ≤ LogP ≤ 5 3.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 126.2
  • LogP ≤ 5 3.37
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC1(CCCCC1)C
InChI 
InChI=1S/C9H18/c1-3-9(2)7-5-4-6-8-9/h3-8H2,1-2H3
InChIKey 
YPJRYQGOKHKNKZ-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
PF02126

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_05547.

PDB 23

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)