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SMILES: Cc1ccc2ccc(C(Nc3ccccn3)c3cccc(OCc4ccccc4)c3)c(O)c2n1

InChI Key: InChIKey=HCTZDSCZZMIZFD-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50447148   
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)		BDBM50447148
PNG
(CHEMBL3112892)
Show SMILES Cc1ccc2ccc(C(Nc3ccccn3)c3cccc(OCc4ccccc4)c3)c(O)c2n1
Show InChI InChI=1S/C29H25N3O2/c1-20-13-14-22-15-16-25(29(33)28(22)31-20)27(32-26-12-5-6-17-30-26)23-10-7-11-24(18-23)34-19-21-8-3-2-4-9-21/h2-18,27,33H,19H2,1H3,(H,30,32)
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Article
PubMed
n/an/a 1.40E+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