Ligand profile

ZINC56870785

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P54716 Formula C₆H₁₃O₇P
Tanimoto 0.66
Mol. weight 228.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC56870785
UniProt (similar protein)
P54716
Tanimoto
0.656
Target protein
KP13_05455

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.14 Da
LogP (Crippen) -1.40
H-bond donors 4
H-bond acceptors 5
TPSA 116.45 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₆H₁₃O₇P

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 116.5
  • −1 ≤ LogP ≤ 5 -1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.1
  • LogP ≤ 5 -1.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 116.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C6H13O7P/c1-3-5(7)6(8)4(13-3)2-12-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5-,6+/m0/s1
InChIKey 
GZBUWGUMRZLWLQ-BGPJRJDNSA-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)