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

InChI Key: InChIKey=HQVXYQKYHGVBAW-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50429182   
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)		BDBM50429182
PNG
(CHEMBL2336707)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)C(O)=O |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C13H19NO4/c15-10(14-18)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9,18H,1-7H2,(H,14,15)(H,16,17)
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Article
PubMed
n/an/a>5.00E+5n/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