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SMILES: COC12CC3CC(CC(CC(=O)NO)(C3)C1)C2

InChI Key: InChIKey=RVQDNISLCBAWRT-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50429187   
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)		BDBM50429187
PNG
(CHEMBL2336723)
Show SMILES COC12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:9:8:5:16.3.2,1:2:5:14.8.7,THB:3:4:7:16.2.15,3:2:5.4.14:7,15:2:5:14.8.7,15:8:5:16.3.2|
Show InChI InChI=1S/C13H21NO3/c1-17-13-5-9-2-10(6-13)4-12(3-9,8-13)7-11(15)14-16/h9-10,16H,2-8H2,1H3,(H,14,15)
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Article
PubMed
n/an/a 5.70E+3n/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