BDBM50665597 CHEMBL6147892

SMILES C=C=CC(=O)NCCCc1ccn2c(=O)cc(CNCc3ccc(-c4ccccc4)cc3)nc2c1O

InChI Key InChIKey=DQDJQHALFOFTHR-UHFFFAOYSA-N

Data  2 KI  1 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50665597   

TargetBotulinum neurotoxin type A(Clostridium botulinum)
The Scripps Research Institute

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50665597BDBM50665597(CHEMBL6147892)
Affinity DataKi:  1.29E+3nMAssay Description:Covalent inhibition of Botulinum neurotoxins A light chain assessed as inhibition constant using SNAPtideflP6 at 37 degC measured after 8 hrs by SNAP...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In Depth
Date in BDB:
6/6/2026
Entry Details
PubMed
TargetBotulinum neurotoxin type A(Clostridium botulinum)
The Scripps Research Institute

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50665597BDBM50665597(CHEMBL6147892)
Affinity DataKi:  1.62E+3nMAssay Description:Covalent inhibition of Botulinum neurotoxins A light chain assessed as inhibition constant using SNAPtide as substrate at 37 degC measured up to 40 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In Depth
Date in BDB:
6/6/2026
Entry Details
PubMed
TargetBotulinum neurotoxin type A(Clostridium botulinum)
The Scripps Research Institute

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50665597BDBM50665597(CHEMBL6147892)
Affinity DataIC50: 2.09E+4nMAssay Description:Inhibition of Botulinum neurotoxins A light chain in cells by Western blotting analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In Depth
Date in BDB:
6/6/2026
Entry Details
PubMed