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SMILES: CC(=O)OC12CC3CC(CC(CC(=O)NO)(C3)C1)C2

InChI Key: InChIKey=XLTKJEDCQYCZPC-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50429186   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429186
PNG
(CHEMBL2336724)
Show SMILES CC(=O)OC12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:11:10:7:18.5.4,3:4:7:16.10.9,THB:5:6:9:18.4.17,5:4:7.6.16:9,17:4:7:16.10.9,17:10:7:18.5.4|
Show InChI InChI=1S/C14H21NO4/c1-9(16)19-14-5-10-2-11(6-14)4-13(3-10,8-14)7-12(17)15-18/h10-11,18H,2-8H2,1H3,(H,15,17)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.40E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair