Ligand profile

ZINC409415374

Virtual-screening candidate from ZINC.

Bound to: KP13_31490 — Beta-hexosaminidase

Via homolog UniProt Q5FA94 Formula C₇H₁₄N₂O₆
Tanimoto 0.69
Mol. weight 222.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC409415374
UniProt (similar protein)
Q5FA94
Tanimoto
0.686
Target protein
KP13_31490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.20 Da
LogP (Crippen) -3.55
H-bond donors 6
H-bond acceptors 6
TPSA 145.27 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.86
Formula C₇H₁₄N₂O₆

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 145.3
  • −1 ≤ LogP ≤ 5 -3.55
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 222.2
  • LogP ≤ 5 -3.55
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 145.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C7H14N2O6/c8-7(14)9-3-5(12)4(11)2(1-10)15-6(3)13/h2-6,10-13H,1H2,(H3,8,9,14)/t2-,3-,4+,5-,6-/m1/s1
InChIKey 
DCWKHUVWCUFCFS-VFUOTHLCSA-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)