Ligand profile

ETA

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

Bound to: HT085_RS00365 — opacity family porin

Via homolog PDB 1p4t UniProt Q9RP17 Formula C₂H₇NO
Mol. weight 61.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ETA
PDB
1p4t
UniProt (similar protein)
Q9RP17
Target protein
HT085_RS00365

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 61.08 Da
LogP (Crippen) -1.06
H-bond donors 2
H-bond acceptors 2
TPSA 46.25 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 4
Fraction sp³ C 1.00
Formula C₂H₇NO

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 46.2
  • −1 ≤ LogP ≤ 5 -1.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 61.1
  • LogP ≤ 5 -1.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CO)N
InChI 
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
InChIKey 
HZAXFHJVJLSVMW-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
PF02462

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00365.

PDB 1

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)