Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50343188'   

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)	BDBM50343188 (CHEMBL1773156 | N,N'-Bis(2-aminoethyl)-3,9-dimethy...) Show SMILES Cc1cc(NCCN)c2ccc3c(ccc4c(NCCN)cc(C)nc34)c2n1 Show InChI InChI=1S/C22H26N6/c1-13-11-19(25-9-7-23)17-5-4-16-15(21(17)27-13)3-6-18-20(26-10-8-24)12-14(2)28-22(16)18/h3-6,11-12H,7-10,23-24H2,1-2H3,(H,25,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A light chain at 20 uM				J Med Chem 54: 1157-69 (2011) Article DOI: 10.1021/jm100938u BindingDB Entry DOI: 10.7270/Q26T0MZR
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