Ligand profile

I3E

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

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog PDB 3sz9 UniProt P05091 Formula C₁₁H₁₄O
Mol. weight 162.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
I3E
PDB
3sz9
UniProt (similar protein)
P05091
Target protein
KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 162.23 Da
LogP (Crippen) 2.84
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.36
Formula C₁₁H₁₄O

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 17.1
  • −1 ≤ LogP ≤ 5 2.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 162.2
  • LogP ≤ 5 2.84
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(cc1)C(=O)CC
InChI 
InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
InChIKey 
VGQRIILEZYZAOE-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
PF00171

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_04095.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)