Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM236591'   

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))	BDBM236591 (US9365589, 1r) Show SMILES CC1(C)C(=N)N[C@]2(COC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| Show InChI InChI=1S/C21H20FN5O4S/c1-20(2)19(24)27-21(11-31-10-17(21)32(20,29)30)14-7-13(4-5-15(14)22)26-18(28)16-6-3-12(8-23)9-25-16/h3-7,9,17H,10-11H2,1-2H3,(H2,24,27)(H,26,28)/t17-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by QSY7-EISEVNLDAEFC-Europium-amide substrate addition and measured afte...				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049 BindingDB Entry DOI: 10.7270/Q2S185SH
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Beta-secretase 1 (Homo sapiens (Human))	BDBM236591 (US9365589, 1r) Show SMILES CC1(C)C(=N)N[C@]2(COC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| Show InChI InChI=1S/C21H20FN5O4S/c1-20(2)19(24)27-21(11-31-10-17(21)32(20,29)30)14-7-13(4-5-15(14)22)26-18(28)16-6-3-12(8-23)9-25-16/h3-7,9,17H,10-11H2,1-2H3,(H2,24,27)(H,26,28)/t17-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...				US Patent US9365589 (2016) BindingDB Entry DOI: 10.7270/Q2QZ28V2
					More data for this Ligand-Target Pair