Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50444728'   

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)	BDBM50444728 (CHEMBL3098990) Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1 Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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 bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay				Bioorg Med Chem 22: 419-34 (2013) Article DOI: 10.1016/j.bmc.2013.11.009 BindingDB Entry DOI: 10.7270/Q2QV3NZ9
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