Ligand profile

ZINC22046573

Virtual-screening candidate from ZINC.

Bound to: KP13_31490 — Beta-hexosaminidase

Via homolog UniProt Q9KU37 Formula C₁₅H₁₉N₃O₇
Tanimoto 1.00
Mol. weight 353.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22046573
UniProt (similar protein)
Q9KU37
Tanimoto
1.000
Target protein
KP13_31490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.33 Da
LogP (Crippen) -0.83
H-bond donors 5
H-bond acceptors 8
TPSA 149.71 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.40
Formula C₁₅H₁₉N₃O₇

Drug-likeness

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

Permeability proxy Check

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 149.7
  • −1 ≤ LogP ≤ 5 -0.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.3
  • LogP ≤ 5 -0.83
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 149.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12+,13-/m0/s1
InChIKey 
PBLNJFVQMUMOJY-VCRSHWSJSA-N

Provenance

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

Method
LigQ nearest_k
Query
OAN
Homolog
Q9KU37

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_31490.

PDB 7

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

Ligand PDB entry

ChEMBL 4

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)