Ligand profile

ZINC11891528

Virtual-screening candidate from ZINC.

Bound to: KP13_32152 — Quinoprotein glucose dehydrogenase

Via homolog UniProt Q46444 Formula C₁₁H₁₇NO₄
Tanimoto 0.55
Mol. weight 227.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11891528
UniProt (similar protein)
Q46444
Tanimoto
0.548
Target protein
KP13_32152

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.26 Da
LogP (Crippen) 0.49
H-bond donors 1
H-bond acceptors 3
TPSA 66.84 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.82
Formula C₁₁H₁₇NO₄

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 66.8
  • −1 ≤ LogP ≤ 5 0.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.3
  • LogP ≤ 5 0.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C1CCN(C(=O)[C@@H]2CCCO2)CC1
InChI 
InChI=1S/C11H17NO4/c13-10(9-2-1-7-16-9)12-5-3-8(4-6-12)11(14)15/h8-9H,1-7H2,(H,14,15)/t9-/m0/s1
InChIKey 
VZASSXIQWHBVHK-VIFPVBQESA-N

Provenance

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

Method
LigQ nearest_k
Query
TFB
Homolog
Q46444

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)