Ligand profile

ZINC15442641

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q43014 Formula C₂₄H₂₃N₃
Tanimoto 0.55
Mol. weight 353.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15442641
UniProt (similar protein)
Q43014
Tanimoto
0.550
Target protein
KP13_04425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.47 Da
LogP (Crippen) 4.22
H-bond donors 1
H-bond acceptors 3
TPSA 43.84 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.12
Formula C₂₄H₂₃N₃

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 43.8
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.5
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 43.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChI 
InChI=1S/C24H23N3/c25-17-16-23-18-27(19-26-23)24(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19H,16-17,25H2
InChIKey 
WZPAUNPMGPHBHT-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)