Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM16039'   

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))	BDBM16039 (3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	138	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))	BDBM16039 (3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	344	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM16039 (3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	4.5	37
Merck Research Laboratories					Assay Description For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...				J Med Chem 49: 7270-3 (2006) Article DOI: 10.1021/jm061046r BindingDB Entry DOI: 10.7270/Q2513WGP
					More data for this Ligand-Target Pair