Binder profile

ZINC2053493148

Virtual-screening candidate from ZINC.

Bound to: PA5366 — phosphate ABC transporter ATP-binding protein

Via homolog UniProt Q8R7Y5 C22H42O11
Tanimoto 1.00
Mol. weight 482.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2053493148
UniProt (similar protein)
Q8R7Y5
Tanimoto
1.000
Target protein
PA5366

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]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/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-PHKYJGKFSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Query
LMT
Homolog
Q8R7Y5

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5366.

PDB 7

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)