Ligand profile

ZINC196151418

Virtual-screening candidate from ZINC.

Bound to: KP13_32152 — Quinoprotein glucose dehydrogenase

Via homolog UniProt I0JWN7 Formula C₁₁H₂₂O₇
Tanimoto 0.58
Mol. weight 266.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC196151418
UniProt (similar protein)
I0JWN7
Tanimoto
0.583
Target protein
KP13_32152

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.29 Da
LogP (Crippen) -0.78
H-bond donors 1
H-bond acceptors 7
TPSA 83.45 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.91
Formula C₁₁H₂₂O₇

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 83.5
  • −1 ≤ LogP ≤ 5 -0.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.3
  • LogP ≤ 5 -0.78
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)COCCOCCOCCOCCO
InChI 
InChI=1S/C11H22O7/c1-14-11(13)10-18-9-8-17-7-6-16-5-4-15-3-2-12/h12H,2-10H2,1H3
InChIKey 
CKNALYRJLYKSLK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
15P
Homolog
I0JWN7

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_32152.

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)