Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50445593'   

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)	BDBM50445593 (CHEMBL3103460) Show SMILES Cc1ccccc1NC(=O)CC(CC(=O)NOC(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C26H25Cl2N3O4/c1-17-7-5-6-10-23(17)30-24(32)13-19(21-12-11-20(27)15-22(21)28)14-25(33)31-35-26(34)29-16-18-8-3-2-4-9-18/h2-12,15,19H,13-14,16H2,1H3,(H,29,34)(H,30,32)(H,31,33)	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	n/a	n/a	2.09E+5	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
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