Binder profile

ZINC78590548

Virtual-screening candidate from ZINC.

Bound to: PA1946 — ribose ABC transporter substrate-binding protein

Via homolog UniProt Q8E283 C15H26O13
Tanimoto 0.58
Mol. weight 414.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC78590548
UniProt (similar protein)
Q8E283
Tanimoto
0.577
Target protein
PA1946

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.36 Da
LogP (Crippen) -5.66
H-bond donors 8
H-bond acceptors 13
TPSA 207.99 Ų
Rotatable bonds 4
Aromatic rings 0 / 3
Heavy atoms 28
Fraction sp³ C 1.00
Formula C15H26O13

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 414.4
  • LogP ≤ 5 -5.66
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 208.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
InChI 
InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13+,14+,15+/m1/s1
InChIKey 
JCSJTDYCNQHPRJ-TVNHKPQWSA-N

Provenance

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

Method
LigQ nearest_k
Query
RIP
Homolog
Q8E283

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1946.

PDB 2

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

Ligand PDB entry

ZINC 24

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

Compound Similarity (Tanimoto)