Ligand profile

ZINC6741122

Virtual-screening candidate from ZINC.

Bound to: KP13_32152 — Quinoprotein glucose dehydrogenase

Via homolog UniProt Q46444 Formula C₁₂H₂₁NO₂
Tanimoto 0.57
Mol. weight 211.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6741122
UniProt (similar protein)
Q46444
Tanimoto
0.571
Target protein
KP13_32152

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.30 Da
LogP (Crippen) 1.96
H-bond donors 0
H-bond acceptors 2
TPSA 29.54 Ų
Rotatable bonds 1
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.92
Formula C₁₂H₂₁NO₂

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 29.5
  • −1 ≤ LogP ≤ 5 1.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.3
  • LogP ≤ 5 1.96
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C([C@H]1CCCO1)N1CCCCCCC1
InChI 
InChI=1S/C12H21NO2/c14-12(11-7-6-10-15-11)13-8-4-2-1-3-5-9-13/h11H,1-10H2/t11-/m1/s1
InChIKey 
JFSDOLCMMLCMRZ-LLVKDONJSA-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)