Ligand profile

ZINC514277674

Virtual-screening candidate from ZINC.

Bound to: VK055_1361 — beta-hexosaminidase

Via homolog UniProt Q9KU37 Formula C₁₆H₂₀N₂O₇
Tanimoto 0.72
Mol. weight 352.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC514277674
UniProt (similar protein)
Q9KU37
Tanimoto
0.722
Target protein
VK055_1361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.34 Da
LogP (Crippen) 0.26
H-bond donors 4
H-bond acceptors 8
TPSA 137.68 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.44
Formula C₁₆H₂₀N₂O₇

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 137.7
  • −1 ≤ LogP ≤ 5 0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.3
  • LogP ≤ 5 0.26
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 137.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)C[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C16H20N2O7/c1-9(20)7-11-13(21)14(22)12(8-19)24-15(11)18-25-16(23)17-10-5-3-2-4-6-10/h2-6,11-14,19,21-22H,7-8H2,1H3,(H,17,23)/b18-15-/t11-,12-,13-,14+/m1/s1
InChIKey 
HWZCWIKWMIVWKS-GHTNJIOGSA-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 VK055_1361.

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)