Ligand profile

ZINC4095589

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P54716 Formula C₆H₁₄O₁₂P₂
Tanimoto 0.67
Mol. weight 340.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4095589
UniProt (similar protein)
P54716
Tanimoto
0.667
Target protein
KP13_05455

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.11 Da
LogP (Crippen) -2.99
H-bond donors 7
H-bond acceptors 8
TPSA 203.44 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₆H₁₄O₁₂P₂

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 203.4
  • −1 ≤ LogP ≤ 5 -2.99
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 340.1
  • LogP ≤ 5 -2.99
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 203.4
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](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
InChIKey 
RWHOZGRAXYWRNX-VFUOTHLCSA-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)