Binder profile

DMU

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

Bound to: PA2291 — glucose-sensitive porin

Via homolog PDB 4gey UniProt A5VZA8 C22H42O11
Mol. weight 482.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DMU
PDB
4gey
UniProt (similar protein)
A5VZA8
Target protein
PA2291

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.57 Da
LogP (Crippen) -1.23
H-bond donors 7
H-bond acceptors 11
TPSA 178.53 Ų
Rotatable bonds 14
Aromatic rings 0 / 2
Heavy atoms 33
Fraction sp³ C 1.00
Formula C22H42O11

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.

Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 482.6
  • LogP ≤ 5 -1.23
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 178.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI 
InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
InChIKey 
WOQQAWHSKSSAGF-WXFJLFHKSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF04966

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2291.

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)