Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50212182'   

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))	BDBM50212182 (2-[(5R,14R)-5-amino-9-fluoro-14-(4-fluoro-phenyl)-...) Show SMILES C[C@@]1(N)Cc2cc(F)cc(CC[C@@H](NC(=O)c3cc(COC1=O)cc(c3)-c1ccccc1C#N)c1ccc(F)cc1)c2 Show InChI InChI=1S/C34H29F2N3O3/c1-34(38)18-22-12-21(15-29(36)16-22)6-11-31(24-7-9-28(35)10-8-24)39-32(40)27-14-23(20-42-33(34)41)13-26(17-27)30-5-3-2-4-25(30)19-37/h2-5,7-10,12-17,31H,6,11,18,20,38H2,1H3,(H,39,40)/t31-,34-/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	130	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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