Ligand profile

EO3

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

Bound to: KP13_00540 — Protein aidB

Via homolog PDB 6lq8 UniProt Q3L887 Formula C₂₂H₄₄O₂
Mol. weight 340.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EO3
PDB
6lq8
UniProt (similar protein)
Q3L887
Target protein
KP13_00540

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.59 Da
LogP (Crippen) 7.89
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.95
Formula C₂₂H₄₄O₂

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 37.3
  • −1 ≤ LogP ≤ 5 7.89
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 340.6
  • LogP ≤ 5 7.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI 
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
InChIKey 
UKMSUNONTOPOIO-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
PF00441' 'PF02770

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_00540.

PDB 14

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)