Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50447147'   

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)	BDBM50447147 (CHEMBL3112893) Show SMILES Cc1cccc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3ccc(C)nc3c2O)n1 Show InChI InChI=1S/C30H27N3O2/c1-20-8-6-13-27(31-20)33-28(26-17-16-23-15-14-21(2)32-29(23)30(26)34)24-11-7-12-25(18-24)35-19-22-9-4-3-5-10-22/h3-18,28,34H,19H2,1-2H3,(H,31,33)	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	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/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
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