Ligand profile

ZINC65734925

Virtual-screening candidate from ZINC.

Bound to: KP13_04425 — Aryl-phospho-beta-D-glucosidase bglC

Via homolog UniProt Q43014 Formula C₁₀H₁₇N₃O₂
Tanimoto 0.55
Mol. weight 211.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65734925
UniProt (similar protein)
Q43014
Tanimoto
0.548
Target protein
KP13_04425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.26 Da
LogP (Crippen) 1.17
H-bond donors 1
H-bond acceptors 5
TPSA 70.14 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.60
Formula C₁₀H₁₇N₃O₂

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 70.1
  • −1 ≤ LogP ≤ 5 1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.3
  • LogP ≤ 5 1.17
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 70.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)n1cnc(CCN)c1
InChI 
InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-6-8(4-5-11)12-7-13/h6-7H,4-5,11H2,1-3H3
InChIKey 
PLBPXSOWZJBJAF-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
CHEMBL157924
Homolog
Q43014

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_04425.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 4

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)