Compile Data Set for Download or QSAR

Found 161 hits with Last Name = 'simon' and Initial = 'aj'   

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))	BDBM50212194 (CHEMBL250295 | N-((5R,14R)-5-amino-5-methyl-4,16-d...) Show SMILES C[C@@]1(N)Cc2cccc(CC[C@@H](NC(=O)c3cc(COC1=O)cc(c3)N(c1ccccc1)S(C)(=O)=O)c1ccccc1)c2 Show InChI InChI=1S/C34H35N3O5S/c1-34(35)22-25-11-9-10-24(18-25)16-17-31(27-12-5-3-6-13-27)36-32(38)28-19-26(23-42-33(34)39)20-30(21-28)37(43(2,40)41)29-14-7-4-8-15-29/h3-15,18-21,31H,16-17,22-23,35H2,1-2H3,(H,36,38)/t31-,34-/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	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212174 (CHEMBL400438 | N-((5R,14R)-5-amino-5-methyl-4,16-d...) Show SMILES CN(c1cc2COC(=O)[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3)S(C)(=O)=O Show InChI InChI=1S/C29H33N3O5S/c1-29(30)18-21-9-7-8-20(14-21)12-13-26(23-10-5-4-6-11-23)31-27(33)24-15-22(19-37-28(29)34)16-25(17-24)32(2)38(3,35)36/h4-11,14-17,26H,12-13,18-19,30H2,1-3H3,(H,31,33)/t26-,29-/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	2	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212180 (CHEMBL400530 | N-((5R,14R)-5-amino-5-methyl-4,16-d...) Show SMILES CCCN(c1cc2COC(=O)[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3)S(C)(=O)=O Show InChI InChI=1S/C31H37N3O5S/c1-4-15-34(40(3,37)38)27-18-24-17-26(19-27)29(35)33-28(25-11-6-5-7-12-25)14-13-22-9-8-10-23(16-22)20-31(2,32)30(36)39-21-24/h5-12,16-19,28H,4,13-15,20-21,32H2,1-3H3,(H,33,35)/t28-,31-/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	2	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16679 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES C[C@H]1C[C@@H]1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CCC(F)(F)F |r| Show InChI InChI=1S/C25H34F3N5O3S/c1-16-11-19(16)15-30-22-13-18(14-23(32-22)33(2)37(3,35)36)24(34)31-21(12-17-7-5-4-6-8-17)20(29)9-10-25(26,27)28/h4-8,13-14,16,19-21H,9-12,15,29H2,1-3H3,(H,30,32)(H,31,34)/t16-,19+,20-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216173 (CHEMBL230245 | N-[(1S,2R)-2-amino-1-benzyl-3-fluor...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(NC[C@H]2C[C@@H]2C)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CF Show InChI InChI=1S/C25H36FN5O3S/c1-16(2)35(33,34)31(4)24-13-19(12-23(30-24)28-15-20-10-17(20)3)25(32)29-22(21(27)14-26)11-18-8-6-5-7-9-18/h5-9,12-13,16-17,20-22H,10-11,14-15,27H2,1-4H3,(H,28,30)(H,29,32)/t17-,20+,21-,22-/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	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212174 (CHEMBL400438 | N-((5R,14R)-5-amino-5-methyl-4,16-d...) Show SMILES CN(c1cc2COC(=O)[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3)S(C)(=O)=O Show InChI InChI=1S/C29H33N3O5S/c1-29(30)18-21-9-7-8-20(14-21)12-13-26(23-10-5-4-6-11-23)31-27(33)24-15-22(19-37-28(29)34)16-25(17-24)32(2)38(3,35)36/h4-11,14-17,26H,12-13,18-19,30H2,1-3H3,(H,31,33)/t26-,29-/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	2	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 17: 5831-5 (2007) Article DOI: 10.1016/j.bmcl.2007.08.040 BindingDB Entry DOI: 10.7270/Q2QV3M7G
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16722 ((2S)-N-(2-methylpropyl)-2-({[(4S)-2-oxo-17-(N-prop...) Show SMILES CCCC[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)S(C)(=O)=O)c2)C(=O)NCC(C)C |r| Show InChI InChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 49: 6147-50 (2006) Article DOI: 10.1021/jm060884i BindingDB Entry DOI: 10.7270/Q2VD6WQZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212196 ((5R,14R)-5-amino-19-[(dimethylsulfamoyl)(methyl)am...) Show SMILES CN(C)S(=O)(=O)N(C)c1cc2COC(=O)[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3 Show InChI InChI=1S/C30H36N4O5S/c1-30(31)19-22-10-8-9-21(15-22)13-14-27(24-11-6-5-7-12-24)32-28(35)25-16-23(20-39-29(30)36)17-26(18-25)34(4)40(37,38)33(2)3/h5-12,15-18,27H,13-14,19-20,31H2,1-4H3,(H,32,35)/t27-,30-/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	4	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313895 (3-(5-(2-amino-1-phenylpropan-2-yl)furan-2-yl)-N-((...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccc(o1)C(C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H32FN3O4S/c1-20(22-10-12-25(31)13-11-22)33-29(35)24-16-23(17-26(18-24)34(3)39(4,36)37)27-14-15-28(38-27)30(2,32)19-21-8-6-5-7-9-21/h5-18,20H,19,32H2,1-4H3,(H,33,35)/t20-,30?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4	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))	BDBM50313896 (3-(5-((R)-2-amino-1-phenylpropan-2-yl)oxazol-2-yl)...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ncc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C29H31FN4O4S/c1-19(21-10-12-24(30)13-11-21)33-27(35)22-14-23(16-25(15-22)34(3)39(4,36)37)28-32-18-26(38-28)29(2,31)17-20-8-6-5-7-9-20/h5-16,18-19H,17,31H2,1-4H3,(H,33,35)/t19-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	5	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))	BDBM50212180 (CHEMBL400530 | N-((5R,14R)-5-amino-5-methyl-4,16-d...) Show SMILES CCCN(c1cc2COC(=O)[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3)S(C)(=O)=O Show InChI InChI=1S/C31H37N3O5S/c1-4-15-34(40(3,37)38)27-18-24-17-26(19-27)29(35)33-28(25-11-6-5-7-12-25)14-13-22-9-8-10-23(16-22)20-31(2,32)30(36)39-21-24/h5-12,16-19,28H,4,13-15,20-21,32H2,1-3H3,(H,33,35)/t28-,31-/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	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPP-NF processing in HEK293 cells				Bioorg Med Chem Lett 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16688 (N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...) Show SMILES COCCN(C[C@H]1C[C@@H]1C)c1cc(cc(n1)N(C)S(=O)(=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)COC |r| Show InChI InChI=1S/C29H45N5O5S/c1-20(2)40(36,37)33(4)27-16-23(17-28(32-27)34(12-13-38-5)18-24-14-21(24)3)29(35)31-26(25(30)19-39-6)15-22-10-8-7-9-11-22/h7-11,16-17,20-21,24-26H,12-15,18-19,30H2,1-6H3,(H,31,35)/t21-,24+,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313896 (3-(5-((R)-2-amino-1-phenylpropan-2-yl)oxazol-2-yl)...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ncc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C29H31FN4O4S/c1-19(21-10-12-24(30)13-11-21)33-27(35)22-14-23(16-25(15-22)34(3)39(4,36)37)28-32-18-26(38-28)29(2,31)17-20-8-6-5-7-9-20/h5-16,18-19H,17,31H2,1-4H3,(H,33,35)/t19-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	7	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))	BDBM16693 (1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...) Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C35H46FN5O5S/c1-7-32(35(44)38-21-23(2)3)37-22-30(17-25-11-9-8-10-12-25)40-34(43)28-18-27(19-31(20-28)41(5)47(6,45)46)33(42)39-24(4)26-13-15-29(36)16-14-26/h8-16,18-20,23-24,30,32,37H,7,17,21-22H2,1-6H3,(H,38,44)(H,39,42)(H,40,43)/t24-,30+,32+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 49: 6147-50 (2006) Article DOI: 10.1021/jm060884i BindingDB Entry DOI: 10.7270/Q2VD6WQZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16041 (3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	9	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 17: 5831-5 (2007) Article DOI: 10.1016/j.bmcl.2007.08.040 BindingDB Entry DOI: 10.7270/Q2QV3M7G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16676 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES CCCC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C26H37F2N5O3S/c1-5-6-7-22(29)23(11-17-9-20(27)14-21(28)10-17)31-26(34)18-12-24(30-15-19-8-16(19)2)32-25(13-18)33(3)37(4,35)36/h9-10,12-14,16,19,22-23H,5-8,11,15,29H2,1-4H3,(H,30,32)(H,31,34)/t16-,19+,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16409 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C31H37FN4O5S/c1-20(22-9-11-25(32)12-10-22)34-30(38)23-16-24(18-27(17-23)36(2)42(3,40)41)31(39)35-28(15-21-7-5-4-6-8-21)29(37)19-33-26-13-14-26/h4-12,16-18,20,26,28-29,33,37H,13-15,19H2,1-3H3,(H,34,38)(H,35,39)/t20-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	10	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				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212197 (CHEMBL429666 | N-[(5R,14R)-5-amino-14-(4-fluoro-ph...) Show SMILES CCCN(c1cc2COC[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccc(F)cc1)c3)S(C)(=O)=O Show InChI InChI=1S/C31H38FN3O4S/c1-4-14-35(40(3,37)38)28-17-24-16-26(18-28)30(36)34-29(25-9-11-27(32)12-10-25)13-8-22-6-5-7-23(15-22)19-31(2,33)21-39-20-24/h5-7,9-12,15-18,29H,4,8,13-14,19-21,33H2,1-3H3,(H,34,36)/t29-,31-/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	10	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16680 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/t16-,19+,20-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16041 (3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	12	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				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216175 (CHEMBL425828 | N-[(1S,2R)-2-amino-1-benzyl-3-metho...) Show SMILES COC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C Show InChI InChI=1S/C25H35F2N5O4S/c1-15-6-18(15)13-31(2)23-10-17(11-24(30-23)32(3)37(5,34)35)25(33)29-22(21(28)14-36-4)9-16-7-19(26)12-20(27)8-16/h7-8,10-12,15,18,21-22H,6,9,13-14,28H2,1-5H3,(H,29,33)/t15-,18+,21-,22-/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	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16041 (3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	12	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				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212193 (CHEMBL248884 | N-((5R,14R)-5-amino-5-methyl-16-oxo...) Show SMILES C[C@]1(N)COCc2cc(cc(c2)C(=O)N[C@H](CCc2cccc(C1)c2)c1ccccc1)N(c1ccccc1)S(C)(=O)=O Show InChI InChI=1S/C34H37N3O4S/c1-34(35)22-26-11-9-10-25(18-26)16-17-32(28-12-5-3-6-13-28)36-33(38)29-19-27(23-41-24-34)20-31(21-29)37(42(2,39)40)30-14-7-4-8-15-30/h3-15,18-21,32H,16-17,22-24,35H2,1-2H3,(H,36,38)/t32-,34-/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	12	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16685 (N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...) Show SMILES COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C25H37N5O4S/c1-17-11-20(17)15-29(2)23-13-19(14-24(28-23)30(3)35(5,32)33)25(31)27-22(21(26)16-34-4)12-18-9-7-6-8-10-18/h6-10,13-14,17,20-22H,11-12,15-16,26H2,1-5H3,(H,27,31)/t17-,20+,21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16675 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES CCCC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C26H36F2N4O4S/c1-5-6-7-23(33)22(11-17-9-20(27)14-21(28)10-17)30-26(34)18-12-24(29-15-19-8-16(19)2)31-25(13-18)32(3)37(4,35)36/h9-10,12-14,16,19,22-23,33H,5-8,11,15H2,1-4H3,(H,29,31)(H,30,34)/t16-,19+,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216179 (CHEMBL395084 | N-[(1S)-1-benzyl-2-hydroxyethyl]-2-...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(NC[C@H]2C[C@@H]2C)n1)C(=O)N[C@H](CO)Cc1cc(F)cc(F)c1 Show InChI InChI=1S/C24H32F2N4O4S/c1-14(2)35(33,34)30(4)23-10-17(9-22(29-23)27-12-18-5-15(18)3)24(32)28-21(13-31)8-16-6-19(25)11-20(26)7-16/h6-7,9-11,14-15,18,21,31H,5,8,12-13H2,1-4H3,(H,27,29)(H,28,32)/t15-,18+,21-/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	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16414 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(=O)(=O)N(C)C)c1ccccc1 |r| Show InChI InChI=1S/C32H41N5O5S/c1-22(24-13-9-6-10-14-24)34-31(39)25-18-26(20-28(19-25)37(4)43(41,42)36(2)3)32(40)35-29(17-23-11-7-5-8-12-23)30(38)21-33-27-15-16-27/h5-14,18-20,22,27,29-30,33,38H,15-17,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,29+,30-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 49: 6147-50 (2006) Article DOI: 10.1021/jm060884i BindingDB Entry DOI: 10.7270/Q2VD6WQZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16411 (1-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbuta...) Show SMILES CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C30H37FN4O5S/c1-5-32-19-28(36)27(15-21-9-7-6-8-10-21)34-30(38)24-16-23(17-26(18-24)35(3)41(4,39)40)29(37)33-20(2)22-11-13-25(31)14-12-22/h6-14,16-18,20,27-28,32,36H,5,15,19H2,1-4H3,(H,33,37)(H,34,38)/t20-,27+,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	15	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16412 (1-N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-pheny...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)C)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C32H41FN4O5S/c1-21(23-12-14-26(33)15-13-23)35-30(39)24-17-25(19-27(18-24)37(5)43(6,41)42)31(40)36-28(16-22-10-8-7-9-11-22)29(38)20-34-32(2,3)4/h7-15,17-19,21,28-29,34,38H,16,20H2,1-6H3,(H,35,39)(H,36,40)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212183 (2,2,2-trifluoro-ethanesulfonic acid ((5R,14R)-5-am...) Show SMILES CN(c1cc2COC(=O)[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3)S(=O)(=O)CC(F)(F)F Show InChI InChI=1S/C30H32F3N3O5S/c1-29(34)17-21-8-6-7-20(13-21)11-12-26(23-9-4-3-5-10-23)35-27(37)24-14-22(18-41-28(29)38)15-25(16-24)36(2)42(39,40)19-30(31,32)33/h3-10,13-16,26H,11-12,17-19,34H2,1-2H3,(H,35,37)/t26-,29-/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	16	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212178 (CHEMBL248699 | N-((5R,14R)-5-amino-5-methyl-16-oxo...) Show SMILES CCCN(c1cc2COC[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3)S(C)(=O)=O Show InChI InChI=1S/C31H39N3O4S/c1-4-15-34(39(3,36)37)28-18-25-17-27(19-28)30(35)33-29(26-11-6-5-7-12-26)14-13-23-9-8-10-24(16-23)20-31(2,32)22-38-21-25/h5-12,16-19,29H,4,13-15,20-22,32H2,1-3H3,(H,33,35)/t29-,31-/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	17	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216174 (CHEMBL230355 | N-[(1S,2R)-2-amino-1-benzyl-3-fluor...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(n1)N(C)C[C@H]1C[C@@H]1C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](N)CF Show InChI InChI=1S/C26H36F3N5O3S/c1-15(2)38(36,37)34(5)25-11-18(10-24(32-25)33(4)14-19-6-16(19)3)26(35)31-23(22(30)13-27)9-17-7-20(28)12-21(29)8-17/h7-8,10-12,15-16,19,22-23H,6,9,13-14,30H2,1-5H3,(H,31,35)/t16-,19+,22-,23-/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	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16040 ((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...) Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	19	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				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16678 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C26H39N5O3S/c1-5-6-12-22(27)23(14-19-10-8-7-9-11-19)29-26(32)20-15-24(28-17-21-13-18(21)2)30-25(16-20)31(3)35(4,33)34/h7-11,15-16,18,21-23H,5-6,12-14,17,27H2,1-4H3,(H,28,30)(H,29,32)/t18-,21+,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313895 (3-(5-(2-amino-1-phenylpropan-2-yl)furan-2-yl)-N-((...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccc(o1)C(C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H32FN3O4S/c1-20(22-10-12-25(31)13-11-22)33-29(35)24-16-23(17-26(18-24)34(3)39(4,36)37)27-14-15-28(38-27)30(2,32)19-21-8-6-5-7-9-21/h5-18,20H,19,32H2,1-4H3,(H,33,35)/t20-,30?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	20	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))	BDBM50212192 (2-[(5R,14R)-5-amino-14-(4-fluoro-phenyl)-5-methyl-...) Show SMILES C[C@@]1(N)Cc2cccc(CC[C@@H](NC(=O)c3cc(COC1=O)cc(c3)-c1cccc(F)c1C#N)c1ccc(F)cc1)c2 Show InChI InChI=1S/C34H29F2N3O3/c1-34(38)18-22-5-2-4-21(14-22)8-13-31(24-9-11-27(35)12-10-24)39-32(40)26-16-23(20-42-33(34)41)15-25(17-26)28-6-3-7-30(36)29(28)19-37/h2-7,9-12,14-17,31H,8,13,18,20,38H2,1H3,(H,39,40)/t31-,34-/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	22	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16410 (1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212178 (CHEMBL248699 | N-((5R,14R)-5-amino-5-methyl-16-oxo...) Show SMILES CCCN(c1cc2COC[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c2)c1)c1ccccc1)c3)S(C)(=O)=O Show InChI InChI=1S/C31H39N3O4S/c1-4-15-34(39(3,36)37)28-18-25-17-27(19-28)30(35)33-29(26-11-6-5-7-12-26)14-13-23-9-8-10-24(16-23)20-31(2,32)22-38-21-25/h5-12,16-19,29H,4,13-15,20-22,32H2,1-3H3,(H,33,35)/t29-,31-/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	23	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPP-NF processing in HEK293 cells				Bioorg Med Chem Lett 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16686 (N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...) Show SMILES COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(=O)(=O)C(C)C)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C27H41N5O4S/c1-18(2)37(34,35)32(5)26-15-21(14-25(30-26)31(4)16-22-12-19(22)3)27(33)29-24(23(28)17-36-6)13-20-10-8-7-9-11-20/h7-11,14-15,18-19,22-24H,12-13,16-17,28H2,1-6H3,(H,29,33)/t19-,22+,23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16687 (N-[(2S,3R)-3-amino-4-ethoxy-1-phenylbutan-2-yl]-2-...) Show SMILES CCOC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(=O)(=O)C(C)C)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C28H43N5O4S/c1-7-37-18-24(29)25(14-21-11-9-8-10-12-21)30-28(34)22-15-26(32(5)17-23-13-20(23)4)31-27(16-22)33(6)38(35,36)19(2)3/h8-12,15-16,19-20,23-25H,7,13-14,17-18,29H2,1-6H3,(H,30,34)/t20-,23+,24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50212189 (2-((5R,14R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-...) Show SMILES C[C@@]1(N)Cc2cccc(CC[C@@H](NC(=O)c3cc(COC1=O)cc(c3)-c1ccccc1C#N)c1ccccc1)c2 Show InChI InChI=1S/C34H31N3O3/c1-34(36)20-24-9-7-8-23(16-24)14-15-31(26-10-3-2-4-11-26)37-32(38)29-18-25(22-40-33(34)39)17-28(19-29)30-13-6-5-12-27(30)21-35/h2-13,16-19,31H,14-15,20,22,36H2,1H3,(H,37,38)/t31-,34-/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	27	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 17: 4057-61 (2007) Article DOI: 10.1016/j.bmcl.2007.04.072 BindingDB Entry DOI: 10.7270/Q2Q81CS4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16040 ((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...) Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	27	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				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16682 (N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl(...) Show SMILES CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C27H41N5O3S/c1-6-7-13-23(28)24(15-20-11-9-8-10-12-20)29-27(33)21-16-25(31(3)18-22-14-19(22)2)30-26(17-21)32(4)36(5,34)35/h8-12,16-17,19,22-24H,6-7,13-15,18,28H2,1-5H3,(H,29,33)/t19-,22+,23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16719 ((2S)-2-({[18-(N-methylmethanesulfonamido)-2,15-dio...) Show SMILES CC[C@H](NCC1Cc2cccc(OCCNC(=O)c3cc(cc(c3)C(=O)N1)N(C)S(C)(=O)=O)c2)C(=O)NCC(C)C |r| Show InChI InChI=1S/C29H41N5O6S/c1-6-26(29(37)32-17-19(2)3)31-18-23-12-20-8-7-9-25(13-20)40-11-10-30-27(35)21-14-22(28(36)33-23)16-24(15-21)34(4)41(5,38)39/h7-9,13-16,19,23,26,31H,6,10-12,17-18H2,1-5H3,(H,30,35)(H,32,37)(H,33,36)/t23?,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 49: 6147-50 (2006) Article DOI: 10.1021/jm060884i BindingDB Entry DOI: 10.7270/Q2VD6WQZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16681 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES C[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H31N5O3S2/c1-13-7-17(13)11-23-19-9-16(10-20(25-19)26(3)31(4,28)29)21(27)24-18(14(2)22)8-15-5-6-30-12-15/h5-6,9-10,12-14,17-18H,7-8,11,22H2,1-4H3,(H,23,25)(H,24,27)/t13-,14-,17+,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16677 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES C[C@H]1C[C@@H]1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@H](CN)Cc1ccccc1 |r| Show InChI InChI=1S/C22H31N5O3S/c1-15-9-18(15)14-24-20-11-17(12-21(26-20)27(2)31(3,29)30)22(28)25-19(13-23)10-16-7-5-4-6-8-16/h4-8,11-12,15,18-19H,9-10,13-14,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,18+,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216176 (CHEMBL230250 | N-[(1S)-2-amino-1-benzylethyl]-2-{t...) Show SMILES CC1CC1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@H](CN)Cc1cc(F)cc(F)c1 |w:3.4,1.0| Show InChI InChI=1S/C22H29F2N5O3S/c1-13-4-16(13)12-26-20-8-15(9-21(28-20)29(2)33(3,31)32)22(30)27-19(11-25)7-14-5-17(23)10-18(24)6-14/h5-6,8-10,13,16,19H,4,7,11-12,25H2,1-3H3,(H,26,28)(H,27,30)/t13?,16?,19-/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	34	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair

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