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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50445594'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50445594
PNG
(CHEMBL3103459)
Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NOC(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H24Cl2FN3O5/c1-36-23-14-19(29)8-10-22(23)31-24(33)11-17(20-9-7-18(27)13-21(20)28)12-25(34)32-37-26(35)30-15-16-5-3-2-4-6-16/h2-10,13-14,17H,11-12,15H2,1H3,(H,30,35)(H,31,33)(H,32,34)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>3.00E+5n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...

Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair