Ligand profile

CHEMBL2047305

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31490 — Beta-hexosaminidase

Via homolog UniProt Q9HZK0 Formula C₁₉H₃₃ClN₄O₁₀
Mol. weight 512.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2047305
UniProt (similar protein)
Q9HZK0
Target protein
KP13_31490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 512.94 Da
LogP (Crippen) -3.05
H-bond donors 8
H-bond acceptors 9
TPSA 223.62 Ų
Rotatable bonds 12
Aromatic rings 0 / 1
Heavy atoms 34
Fraction sp³ C 0.74
Formula C₁₉H₃₃ClN₄O₁₀

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 223.6
  • −1 ≤ LogP ≤ 5 -3.05
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 512.9
  • LogP ≤ 5 -3.05
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 223.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)O.Cl
InChI 
InChI=1S/C19H32N4O10.ClH/c1-8(17(29)23-11(19(31)32)4-5-14(26)27)21-18(30)9(2)33-16-12(22-10(3)25)6-20-13(7-24)15(16)28;/h8-9,11-13,15-16,20,24,28H,4-7H2,1-3H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32);1H/t8-,9+,11+,12-,13+,15+,16+;/m0./s1
InChIKey 
DFNGNUWKYOBKAF-FHRSHATGSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF00933

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 3

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)