Ligand profile

ZINC253389829

Virtual-screening candidate from ZINC.

Bound to: KP13_31490 — Beta-hexosaminidase

Via homolog UniProt Q5FA94 Formula C₈H₁₆N₂O₆
Tanimoto 0.65
Mol. weight 236.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC253389829
UniProt (similar protein)
Q5FA94
Tanimoto
0.649
Target protein
KP13_31490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.22 Da
LogP (Crippen) -3.28
H-bond donors 6
H-bond acceptors 6
TPSA 131.28 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.88
Formula C₈H₁₆N₂O₆

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 131.3
  • −1 ≤ LogP ≤ 5 -3.28
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 236.2
  • LogP ≤ 5 -3.28
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 131.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
InChI 
InChI=1S/C8H16N2O6/c1-9-8(15)10-4-6(13)5(12)3(2-11)16-7(4)14/h3-7,11-14H,2H2,1H3,(H2,9,10,15)/t3-,4+,5+,6+,7-/m1/s1
InChIKey 
NMLJYAXJYSFZFG-PFCGLBSHSA-N

Provenance

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

Method
LigQ nearest_k
Query
C76
Homolog
Q5FA94

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)