Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50343187'   

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)	BDBM50343187 (CHEMBL1773155 | N,N'-Bis(3-aminopropyl)-3,9-dimeth...) Show SMILES Cc1cc(NCCCN)c2ccc3c(ccc4c(NCCCN)cc(C)nc34)c2n1 Show InChI InChI=1S/C24H30N6/c1-15-13-21(27-11-3-9-25)19-7-6-18-17(23(19)29-15)5-8-20-22(28-12-4-10-26)14-16(2)30-24(18)20/h5-8,13-14H,3-4,9-12,25-26H2,1-2H3,(H,27,29)(H,28,30)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.10E+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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