Ligand profile

ZINC299888362

Virtual-screening candidate from ZINC.

Bound to: KP13_31490 — Beta-hexosaminidase

Via homolog UniProt Q9KU37 Formula C₁₃H₁₆N₂O₇
Tanimoto 0.74
Mol. weight 312.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC299888362
UniProt (similar protein)
Q9KU37
Tanimoto
0.740
Target protein
KP13_31490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.28 Da
LogP (Crippen) -0.98
H-bond donors 5
H-bond acceptors 8
TPSA 140.84 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.38
Formula C₁₃H₁₆N₂O₇

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 140.8
  • −1 ≤ LogP ≤ 5 -0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.3
  • LogP ≤ 5 -0.98
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 140.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)ON=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C13H16N2O7/c16-6-8-9(17)10(18)11(19)12(21-8)15-22-13(20)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)/t8-,9-,10+,11-/m1/s1
InChIKey 
GPIOBIZYEXDBSE-CHWFTXMASA-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)