Ligand profile

ZINC13516910

Virtual-screening candidate from ZINC.

Bound to: KP13_05455 — putative 6-phospho-beta-glucosidase

Via homolog UniProt P54716 Formula C₆H₁₃O₈P
Tanimoto 0.73
Mol. weight 244.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13516910
UniProt (similar protein)
P54716
Tanimoto
0.733
Target protein
KP13_05455

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.14 Da
LogP (Crippen) -2.42
H-bond donors 5
H-bond acceptors 6
TPSA 136.68 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₆H₁₃O₈P

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 136.7
  • −1 ≤ LogP ≤ 5 -2.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.1
  • LogP ≤ 5 -2.42
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 136.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C6H13O8P/c7-1-3-5(8)6(9)4(14-3)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+,6-/m0/s1
InChIKey 
XYTKBMAMGDBXPU-AZGQCCRYSA-N

Provenance

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

Method
LigQ nearest_k
Query
G6P
Homolog
P54716

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05455.

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)