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SMILES: ONC(=O)CC12CC3CC(CC(O)(C3)C1)C2

InChI Key: InChIKey=HMGFQTYXWVXTET-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50429188   
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)		BDBM50429188
PNG
(CHEMBL2336722)
Show SMILES ONC(=O)CC12CC3CC(CC(O)(C3)C1)C2 |TLB:4:5:8:13.10.11,THB:10:9:6:13.11.14,10:11:8.9.15:6,14:11:8:15.5.6,14:5:8:13.10.11|
Show InChI InChI=1S/C12H19NO3/c14-10(13-16)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15-16H,1-7H2,(H,13,14)
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Article
PubMed
n/an/a 2.30E+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