Ligand profile

33O

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

Bound to: A0A075B6I6

Via homolog PDB 4tpr UniProt A2NHM3 Formula C₂₆H₅₄O₁₄
Mol. weight 590.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
33O
PDB
4tpr
UniProt (similar protein)
A2NHM3
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 590.70 Da
LogP (Crippen) -0.83
H-bond donors 2
H-bond acceptors 14
TPSA 151.22 Ų
Rotatable bonds 37
Aromatic rings 0 / 0
Heavy atoms 40
Fraction sp³ C 1.00
Formula C₂₆H₅₄O₁₄

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 151.2
  • −1 ≤ LogP ≤ 5 -0.83
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 590.7
  • LogP ≤ 5 -0.83
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 37
  • TPSA ≤ 140 Ų 151.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
InChI 
InChI=1S/C26H54O14/c27-1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-21-23-39-25-26-40-24-22-38-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28/h27-28H,1-26H2
InChIKey 
AKWFJQNBHYVIPY-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
PDB
Binding sites
PF07654

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to A0A075B6I6.

PDB 54

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

Ligand PDB entry

ChEMBL 29

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)