Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50212196'   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212196 ((5R,14R)-5-amino-19-[(dimethylsulfamoyl)(methyl)am...) Show SMILES CN(C)S(=O)(=O)N(C)c1cc2COC(=O)[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3 Show InChI InChI=1S/C30H36N4O5S/c1-30(31)19-22-10-8-9-21(15-22)13-14-27(24-11-6-5-7-12-24)32-28(35)25-16-23(20-39-29(30)36)17-26(18-25)34(4)40(37,38)33(2)3/h5-12,15-18,27H,13-14,19-20,31H2,1-4H3,(H,32,35)/t27-,30-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
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