Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Isoform C of Beta-secretase 1 (BACE-I-457)' and Ligand = 'BDBM113403'   

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
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113403 (US10336717, Compound 593 | US8633212, 593 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(Oc4cc(Cl)cc(Cl)c4)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:26,(8.55,-2.27,;7.78,-.93,;6.24,-.93,;5.47,.4,;3.93,.4,;3.16,-.93,;2.25,-2.18,;.79,-1.7,;-.55,-2.47,;-1.88,-1.7,;-1.88,-.16,;-3.21,.61,;-4.55,-.16,;-5.88,.61,;-7.21,-.16,;-8.55,.61,;-7.21,-1.7,;-5.88,-2.47,;-5.88,-4.01,;-4.55,-1.7,;-.55,.61,;.79,-.16,;2.25,.31,;1.01,1.22,;1.48,2.68,;.71,4.01,;3.02,2.68,;3.79,4.01,;3.5,1.22,;5.04,1.22,;3.93,-2.27,;5.47,-2.27,)| Show InChI InChI=1S/C24H25Cl2N3O3/c1-29-21(30)24(28-22(29)27)20-12-18(32-19-10-15(25)9-16(26)11-19)4-3-14(20)13-23(24)7-5-17(31-2)6-8-23/h3-4,9-12,17H,5-8,13H2,1-2H3,(H2,27,28)/t17-,23-,24?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
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