Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50313898'   

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))	BDBM50313898 (3-((2-amino-2-methyl-3-phenylpropylamino)methyl)-N...) Show SMILES C[C@@H](NC(=O)c1cc(CNC(=O)C(C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33FN4O4S/c1-19(22-10-12-24(29)13-11-22)32-26(34)23-14-21(15-25(16-23)33(3)38(4,36)37)18-31-27(35)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,35)(H,32,34)/t19-,28?/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	5.72E+3	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 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
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