Binder profile

ZINC100053691

Virtual-screening candidate from ZINC.

Bound to: PA2291 — glucose-sensitive porin

Via homolog UniProt A5VZA8 C23H44O11
Tanimoto 1.00
Mol. weight 496.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100053691
UniProt (similar protein)
A5VZA8
Tanimoto
1.000
Target protein
PA2291

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.59 Da
LogP (Crippen) -0.84
H-bond donors 7
H-bond acceptors 11
TPSA 178.53 Ų
Rotatable bonds 15
Aromatic rings 0 / 2
Heavy atoms 34
Fraction sp³ C 1.00
Formula C23H44O11

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 496.6
  • LogP ≤ 5 -0.84
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 178.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22+,23-/m1/s1
InChIKey 
UYEMNFYVTFDKRG-BFNKVOCASA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Query
DMU
Homolog
A5VZA8

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 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)