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SMILES: COc1ccc(C)cc1NC(c1cccnc1)c1ccc2cccnc2c1O

InChI Key: InChIKey=SFQGSZZZDJTPRA-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50447115   
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)		BDBM50447115
PNG
(CHEMBL3112921)
Show SMILES COc1ccc(C)cc1NC(c1cccnc1)c1ccc2cccnc2c1O
Show InChI InChI=1S/C23H21N3O2/c1-15-7-10-20(28-2)19(13-15)26-21(17-6-3-11-24-14-17)18-9-8-16-5-4-12-25-22(16)23(18)27/h3-14,21,26-27H,1-2H3
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Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...

J Med Chem 57: 669-76 (2014)


Article DOI: 10.1021/jm4012164
BindingDB Entry DOI: 10.7270/Q2GH9KDZ
More data for this
Ligand-Target Pair