Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50318129'   

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))	BDBM50318129 (4-[(14S)-16-amino-14-cyclohexyl-11-oxo-2-oxa-10,15...) Show SMILES NC1=Nc2ccc3Oc4cccc(CCN([C@H]5CC[C@H](CC5)C(O)=O)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,wU:29.30,wD:16.15,19.22,t:1,(9.57,-14.62,;8.24,-13.86,;6.9,-14.63,;5.57,-13.86,;4.24,-14.63,;2.9,-13.86,;2.9,-12.32,;1.57,-11.53,;1.58,-10.06,;.25,-9.29,;.25,-7.75,;1.58,-6.98,;2.91,-7.74,;4.34,-6.99,;5.68,-7.8,;7.07,-7.05,;7.1,-5.51,;8.45,-4.78,;8.49,-3.25,;7.18,-2.44,;5.83,-3.17,;5.78,-4.72,;7.22,-.9,;8.58,-.16,;5.91,-.09,;8.4,-7.86,;9.75,-7.12,;8.37,-9.43,;9.68,-10.23,;9.64,-11.68,;10.91,-12.54,;10.93,-14.06,;12.26,-14.82,;13.58,-14.04,;13.57,-12.5,;12.23,-11.74,;8.23,-12.3,;6.9,-11.54,;5.57,-12.31,;4.23,-11.55,;2.92,-9.29,)| Show InChI InChI=1S/C33H42N4O4/c34-33-35-29-14-13-28-20-25(29)21-37(33)30(23-6-2-1-3-7-23)15-16-31(38)36(26-11-9-24(10-12-26)32(39)40)18-17-22-5-4-8-27(19-22)41-28/h4-5,8,13-14,19-20,23-24,26,30H,1-3,6-7,9-12,15-18,21H2,(H2,34,35)(H,39,40)/t24-,26+,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 3158-60 (2010) Article DOI: 10.1016/j.bmcl.2010.03.097 BindingDB Entry DOI: 10.7270/Q2C53M1S
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50318129 (4-[(14S)-16-amino-14-cyclohexyl-11-oxo-2-oxa-10,15...) Show SMILES NC1=Nc2ccc3Oc4cccc(CCN([C@H]5CC[C@H](CC5)C(O)=O)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,wU:29.30,wD:16.15,19.22,t:1,(9.57,-14.62,;8.24,-13.86,;6.9,-14.63,;5.57,-13.86,;4.24,-14.63,;2.9,-13.86,;2.9,-12.32,;1.57,-11.53,;1.58,-10.06,;.25,-9.29,;.25,-7.75,;1.58,-6.98,;2.91,-7.74,;4.34,-6.99,;5.68,-7.8,;7.07,-7.05,;7.1,-5.51,;8.45,-4.78,;8.49,-3.25,;7.18,-2.44,;5.83,-3.17,;5.78,-4.72,;7.22,-.9,;8.58,-.16,;5.91,-.09,;8.4,-7.86,;9.75,-7.12,;8.37,-9.43,;9.68,-10.23,;9.64,-11.68,;10.91,-12.54,;10.93,-14.06,;12.26,-14.82,;13.58,-14.04,;13.57,-12.5,;12.23,-11.74,;8.23,-12.3,;6.9,-11.54,;5.57,-12.31,;4.23,-11.55,;2.92,-9.29,)| Show InChI InChI=1S/C33H42N4O4/c34-33-35-29-14-13-28-20-25(29)21-37(33)30(23-6-2-1-3-7-23)15-16-31(38)36(26-11-9-24(10-12-26)32(39)40)18-17-22-5-4-8-27(19-22)41-28/h4-5,8,13-14,19-20,23-24,26,30H,1-3,6-7,9-12,15-18,21H2,(H2,34,35)(H,39,40)/t24-,26+,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of BACE1 assessed as amyloid beta (1-40) production				Bioorg Med Chem Lett 20: 3158-60 (2010) Article DOI: 10.1016/j.bmcl.2010.03.097 BindingDB Entry DOI: 10.7270/Q2C53M1S
					More data for this Ligand-Target Pair