Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50360394'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50360394 (CHEMBL116847) Show SMILES COc1ccc(\C=C(/C#N)c2nc3ccccc3[nH]2)cc1 Show InChI InChI=1S/C17H13N3O/c1-21-14-8-6-12(7-9-14)10-13(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)/b13-10+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Microbiotix, Inc. Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay				Bioorg Med Chem 19: 7338-48 (2011) Article DOI: 10.1016/j.bmc.2011.10.062 BindingDB Entry DOI: 10.7270/Q2FF3SS3
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