Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50313889'   

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))	BDBM50313889 (3-(((R)-2-amino-2-benzyl-3-hydroxypropoxy)methyl)-...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O5S/c1-20(23-9-11-25(29)12-10-23)31-27(34)24-13-22(14-26(15-24)32(2)38(3,35)36)17-37-19-28(30,18-33)16-21-7-5-4-6-8-21/h4-15,20,33H,16-19,30H2,1-3H3,(H,31,34)/t20-,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	580	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313889 (3-(((R)-2-amino-2-benzyl-3-hydroxypropoxy)methyl)-...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O5S/c1-20(23-9-11-25(29)12-10-23)31-27(34)24-13-22(14-26(15-24)32(2)38(3,35)36)17-37-19-28(30,18-33)16-21-7-5-4-6-8-21/h4-15,20,33H,16-19,30H2,1-3H3,(H,31,34)/t20-,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	1.37E+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
					More data for this Ligand-Target Pair