Compile Data Set for Download or QSAR

Found 55 hits with Last Name = 'katharine holloway' and Initial = 'm'   

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))	BDBM16694 (1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...) Show SMILES CCC[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/C36H48FN5O5S/c1-7-11-33(36(45)39-22-24(2)3)38-23-31(18-26-12-9-8-10-13-26)41-35(44)29-19-28(20-32(21-29)42(5)48(6,46)47)34(43)40-25(4)27-14-16-30(37)17-15-27/h8-10,12-17,19-21,24-25,31,33,38H,7,11,18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/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	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16692 (1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...) Show SMILES CC(C)CNC(=O)[C@H](C)NC[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/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	8	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16695 (1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(...) Show SMILES CC(C)CNC(=O)[C@H](CCO)NC[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/C35H46FN5O6S/c1-23(2)21-38-35(45)32(15-16-42)37-22-30(17-25-9-7-6-8-10-25)40-34(44)28-18-27(19-31(20-28)41(4)48(5,46)47)33(43)39-24(3)26-11-13-29(36)14-12-26/h6-14,18-20,23-24,30,32,37,42H,15-17,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/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	13	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16696 (1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(...) Show SMILES CC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[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/C36H48FN5O7S2/c1-24(2)22-39-36(45)33(16-17-50(5,46)47)38-23-31(18-26-10-8-7-9-11-26)41-35(44)29-19-28(20-32(21-29)42(4)51(6,48)49)34(43)40-25(3)27-12-14-30(37)15-13-27/h7-15,19-21,24-25,31,33,38H,16-18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/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	13	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16701 ((2S)-2-{[(2S)-2-({3-[(Z)-2-[(1S,2S)-2-methylcyclop...) Show SMILES CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(\C=C/[C@H]2C[C@@H]2C)cc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C31H44N4O4S/c1-21(2)19-33-30(36)23(4)32-20-28(16-24-10-8-7-9-11-24)34-31(37)27-15-25(12-13-26-14-22(26)3)17-29(18-27)35(5)40(6,38)39/h7-13,15,17-18,21-23,26,28,32H,14,16,19-20H2,1-6H3,(H,33,36)(H,34,37)/b13-12-/t22-,23-,26-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	20	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16698 (1-N-[(2S)-1-{[(1S)-1-(cyclopropylcarbamoyl)ethyl]a...) Show SMILES C[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)NC1CC1 |r| Show InChI InChI=1S/C33H40FN5O5S/c1-21(24-10-12-27(34)13-11-24)36-32(41)25-17-26(19-30(18-25)39(3)45(4,43)44)33(42)38-29(16-23-8-6-5-7-9-23)20-35-22(2)31(40)37-28-14-15-28/h5-13,17-19,21-22,28-29,35H,14-16,20H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t21-,22+,29+/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	24	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360722 (CHEMBL1934294) Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)c1 |r| Show InChI InChI=1S/C31H39BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1,3-4,8-9,13-14,18,23-24,28-29,33H,2,5-7,10-12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE2				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360724 (CHEMBL1934296) Show SMILES Cc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16697 (1-N-[(2S)-1-{[(1S)-1-(ethylcarbamoyl)ethyl]amino}-...) Show SMILES CCNC(=O)[C@H](C)NC[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/C32H40FN5O5S/c1-6-34-30(39)22(3)35-20-28(16-23-10-8-7-9-11-23)37-32(41)26-17-25(18-29(19-26)38(4)44(5,42)43)31(40)36-21(2)24-12-14-27(33)15-13-24/h7-15,17-19,21-22,28,35H,6,16,20H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t21-,22+,28+/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	52	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360721 (CHEMBL1934293) Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2c2ccccc2)c2ccccc2)c1 |r| Show InChI InChI=1S/C31H33BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1-6,8-11,13-14,18,24,28-29,33H,7,12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360724 (CHEMBL1934296) Show SMILES Cc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16712 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C40H39N3O4/c1-27(30-16-8-4-9-17-30)42-39(46)32-23-31(36-21-13-12-20-35(36)28(2)44)24-33(25-32)40(47)43-37(22-29-14-6-3-7-15-29)38(45)26-41-34-18-10-5-11-19-34/h3-21,23-25,27,37-38,41,45H,22,26H2,1-2H3,(H,42,46)(H,43,47)/t27-,37+,38-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16711 (1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbut...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C41H41N3O4/c1-28(32-18-10-5-11-19-32)43-40(47)34-23-33(37-21-13-12-20-36(37)29(2)45)24-35(25-34)41(48)44-38(22-30-14-6-3-7-15-30)39(46)27-42-26-31-16-8-4-9-17-31/h3-21,23-25,28,38-39,42,46H,22,26-27H2,1-2H3,(H,43,47)(H,44,48)/t28-,38+,39-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	115	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16713 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C42H43N3O4/c1-28(32-17-9-5-10-18-32)43-27-40(47)39(23-31-15-7-4-8-16-31)45-42(49)36-25-34(38-22-14-13-21-37(38)30(3)46)24-35(26-36)41(48)44-29(2)33-19-11-6-12-20-33/h4-22,24-26,28-29,39-40,43,47H,23,27H2,1-3H3,(H,44,48)(H,45,49)/t28-,29+,39-,40+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	115	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16691 (1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...) Show SMILES CC(C)CNC(=O)CNC[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/C33H42FN5O5S/c1-22(2)19-36-31(40)21-35-20-29(15-24-9-7-6-8-10-24)38-33(42)27-16-26(17-30(18-27)39(4)45(5,43)44)32(41)37-23(3)25-11-13-28(34)14-12-25/h6-14,16-18,22-23,29,35H,15,19-21H2,1-5H3,(H,36,40)(H,37,41)(H,38,42)/t23-,29+/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	117	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16699 (1-N-[(2S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]amino}...) Show SMILES C[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)NCc1ccccc1 |r| Show InChI InChI=1S/C37H42FN5O5S/c1-25(29-15-17-32(38)18-16-29)41-36(45)30-20-31(22-34(21-30)43(3)49(4,47)48)37(46)42-33(19-27-11-7-5-8-12-27)24-39-26(2)35(44)40-23-28-13-9-6-10-14-28/h5-18,20-22,25-26,33,39H,19,23-24H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)/t25-,26+,33+/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	139	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360720 (CHEMBL1934292) Show SMILES O=C([C@@H]1CNC[C@]11CCCc2ccccc12)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/t26-,28+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16706 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC=C)c1ccccc1 |r| Show InChI InChI=1S/C37H39N3O4/c1-4-19-38-24-35(42)34(20-27-13-7-5-8-14-27)40-37(44)31-22-29(33-18-12-11-17-32(33)26(3)41)21-30(23-31)36(43)39-25(2)28-15-9-6-10-16-28/h4-18,21-23,25,34-35,38,42H,1,19-20,24H2,2-3H3,(H,39,43)(H,40,44)/t25-,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	223	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16708 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1 |r| Show InChI InChI=1S/C37H39N3O4/c1-24(27-13-7-4-8-14-27)39-36(43)29-20-28(33-16-10-9-15-32(33)25(2)41)21-30(22-29)37(44)40-34(19-26-11-5-3-6-12-26)35(42)23-38-31-17-18-31/h3-16,20-22,24,31,34-35,38,42H,17-19,23H2,1-2H3,(H,39,43)(H,40,44)/t24-,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	317	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16714 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C42H43N3O4/c1-28(32-17-9-5-10-18-32)43-27-40(47)39(23-31-15-7-4-8-16-31)45-42(49)36-25-34(38-22-14-13-21-37(38)30(3)46)24-35(26-36)41(48)44-29(2)33-19-11-6-12-20-33/h4-22,24-26,28-29,39-40,43,47H,23,27H2,1-3H3,(H,44,48)(H,45,49)/t28-,29-,39+,40-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	348	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16709 (1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydrox...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1)c1ccccc1 |r| Show InChI InChI=1S/C38H41N3O4/c1-25(29-13-7-4-8-14-29)40-37(44)31-20-30(34-16-10-9-15-33(34)26(2)42)21-32(22-31)38(45)41-35(19-27-11-5-3-6-12-27)36(43)24-39-23-28-17-18-28/h3-16,20-22,25,28,35-36,39,43H,17-19,23-24H2,1-2H3,(H,40,44)(H,41,45)/t25-,35+,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	418	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258280 (4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...) Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cn(C)c(N)n1 Show InChI InChI=1S/C20H22N4O4/c1-23-12-18(22-20(23)21)17(13-4-7-16(27-2)8-5-13)11-14-10-15(24(25)26)6-9-19(14)28-3/h4-10,12,17H,11H2,1-3H3,(H2,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	6.5	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) at pH 6.5				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360717 (CHEMBL1934289) Show SMILES Brc1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C28H29BrN2O/c29-26-14-8-7-13-23(26)24-18-30-19-25(24)28(32)31-16-15-22(20-9-3-1-4-10-20)17-27(31)21-11-5-2-6-12-21/h1-14,22,24-25,27,30H,15-19H2/t22-,24+,25-,27+/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	600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16689 (1,3,5-trisubstituted aromatic scaffold, 2a | 1-N-[...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/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	630	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16707 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](C)c1ccccc1 |r| Show InChI InChI=1S/C37H41N3O4/c1-24(2)38-23-35(42)34(19-27-13-7-5-8-14-27)40-37(44)31-21-29(33-18-12-11-17-32(33)26(4)41)20-30(22-31)36(43)39-25(3)28-15-9-6-10-16-28/h5-18,20-22,24-25,34-35,38,42H,19,23H2,1-4H3,(H,39,43)(H,40,44)/t25-,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	674	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258849 (4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...) Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1csc(N)n1 Show InChI InChI=1S/C19H19N3O4S/c1-25-15-6-3-12(4-7-15)16(17-11-27-19(20)21-17)10-13-9-14(22(23)24)5-8-18(13)26-2/h3-9,11,16H,10H2,1-2H3,(H2,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	4.5	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) at pH 4.5				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16710 (1-N-[(2S,3R)-4-(cyclobutylamino)-3-hydroxy-1-pheny...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCC1)c1ccccc1 |r| Show InChI InChI=1S/C38H41N3O4/c1-25(28-14-7-4-8-15-28)40-37(44)30-21-29(34-19-10-9-18-33(34)26(2)42)22-31(23-30)38(45)41-35(20-27-12-5-3-6-13-27)36(43)24-39-32-16-11-17-32/h3-10,12-15,18-19,21-23,25,32,35-36,39,43H,11,16-17,20,24H2,1-2H3,(H,40,44)(H,41,45)/t25-,35+,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360722 (CHEMBL1934294) Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)c1 |r| Show InChI InChI=1S/C31H39BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1,3-4,8-9,13-14,18,23-24,28-29,33H,2,5-7,10-12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258280 (4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...) Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cn(C)c(N)n1 Show InChI InChI=1S/C20H22N4O4/c1-23-12-18(22-20(23)21)17(13-4-7-16(27-2)8-5-13)11-14-10-15(24(25)26)6-9-19(14)28-3/h4-10,12,17H,11H2,1-3H3,(H2,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by sAPP_NF cell based assay				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258279 (4-(1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nit...) Show SMILES COc1ccc(cc1F)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cnc(N)[nH]1 Show InChI InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	6.4	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 at pH 6.4				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258278 (4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...) Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cnc(N)[nH]1 Show InChI InChI=1S/C19H20N4O4/c1-26-15-6-3-12(4-7-15)16(17-11-21-19(20)22-17)10-13-9-14(23(24)25)5-8-18(13)27-2/h3-9,11,16H,10H2,1-2H3,(H3,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	6.5	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) at pH 6.5				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360719 (CHEMBL1934291) Show SMILES O=C([C@@H]1CNC[C@]11CCCc2ccccc12)N1CCC(CC1)c1ccccc1 |r| Show InChI InChI=1S/C25H30N2O/c28-24(27-15-12-20(13-16-27)19-7-2-1-3-8-19)23-17-26-18-25(23)14-6-10-21-9-4-5-11-22(21)25/h1-5,7-9,11,20,23,26H,6,10,12-18H2/t23-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360714 (CHEMBL1934286) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C28H30N2O4S/c1-35(32,33)22-13-11-20(12-14-22)23-9-5-6-10-24(23)25-17-29-18-26(25)28(31)30-15-16-34-19-27(30)21-7-3-2-4-8-21/h2-14,25-27,29H,15-19H2,1H3/t25-,26+,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258278 (4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...) Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cnc(N)[nH]1 Show InChI InChI=1S/C19H20N4O4/c1-26-15-6-3-12(4-7-15)16(17-11-21-19(20)22-17)10-13-9-14(23(24)25)5-8-18(13)27-2/h3-9,11,16H,10H2,1-2H3,(H3,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	4.5	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) at pH 4.5				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16690 (1,3,5-trisubstituted aromatic scaffold, 2b | 1-N-[...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CN)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H31FN4O4S/c1-18(20-9-11-23(28)12-10-20)30-26(33)21-14-22(16-25(15-21)32(2)37(3,35)36)27(34)31-24(17-29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+3	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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Cat D				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16705 (5-(2-acetylphenyl)-1-N-[(2S)-1-hydroxy-3-phenylpro...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C33H32N2O4/c1-22(25-13-7-4-8-14-25)34-32(38)27-18-26(31-16-10-9-15-30(31)23(2)37)19-28(20-27)33(39)35-29(21-36)17-24-11-5-3-6-12-24/h3-16,18-20,22,29,36H,17,21H2,1-2H3,(H,34,38)(H,35,39)/t22-,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	9.90E+3	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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16716 (1-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-1-phenylb...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCC1)c1ccccc1 |r| Show InChI InChI=1S/C37H39N3O4/c1-25(28-14-7-4-8-15-28)38-36(43)30-21-29(33-17-10-9-16-32(33)26(2)41)22-31(23-30)37(44)39-34(20-27-12-5-3-6-13-27)35(42)24-40-18-11-19-40/h3-10,12-17,21-23,25,34-35,42H,11,18-20,24H2,1-2H3,(H,38,43)(H,39,44)/t25-,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16715 (1-N-[(2S,3R)-4-[benzyl(methyl)amino]-3-hydroxy-1-p...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C)Cc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C42H43N3O4/c1-29(33-19-11-6-12-20-33)43-41(48)35-24-34(38-22-14-13-21-37(38)30(2)46)25-36(26-35)42(49)44-39(23-31-15-7-4-8-16-31)40(47)28-45(3)27-32-17-9-5-10-18-32/h4-22,24-26,29,39-40,47H,23,27-28H2,1-3H3,(H,43,48)(H,44,49)/t29-,39+,40-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+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 ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16700 (1-[(2S)-2-{[(2S)-2-[(3-{[(1R)-1-(4-fluorophenyl)et...) Show SMILES C[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)N1CCCC1C(O)=O |r| Show InChI InChI=1S/C35H42FN5O7S/c1-22(25-12-14-28(36)15-13-25)38-32(42)26-18-27(20-30(19-26)40(3)49(4,47)48)33(43)39-29(17-24-9-6-5-7-10-24)21-37-23(2)34(44)41-16-8-11-31(41)35(45)46/h5-7,9-10,12-15,18-20,22-23,29,31,37H,8,11,16-17,21H2,1-4H3,(H,38,42)(H,39,43)(H,45,46)/t22-,23+,29+,31?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.72E+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 ...				Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360716 (CHEMBL1934288) Show SMILES Brc1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CCC(CC1)c1ccccc1 |r| Show InChI InChI=1S/C22H25BrN2O/c23-21-9-5-4-8-18(21)19-14-24-15-20(19)22(26)25-12-10-17(11-13-25)16-6-2-1-3-7-16/h1-9,17,19-20,24H,10-15H2/t19-,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360718 (CHEMBL1934290) Show SMILES O=C([C@@H]1CNC[C@H]1c1ccccc1)N1CCC(CC1)c1ccccc1 |r| Show InChI InChI=1S/C22H26N2O/c25-22(21-16-23-15-20(21)19-9-5-2-6-10-19)24-13-11-18(12-14-24)17-7-3-1-4-8-17/h1-10,18,20-21,23H,11-16H2/t20-,21+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258847 (4-(1-(4-methoxyphenyl)cyclopentyl)thiazol-2-amine ...) Show SMILES COc1ccc(cc1)C1(CCCC1)c1csc(N)n1 Show InChI InChI=1S/C15H18N2OS/c1-18-12-6-4-11(5-7-12)15(8-2-3-9-15)13-10-19-14(16)17-13/h4-7,10H,2-3,8-9H2,1H3,(H2,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	4.5	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) at pH 4.5				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258848 (4-(1-(4-methoxyphenyl)-2-phenylethyl)thiazol-2-ami...) Show SMILES COc1ccc(cc1)C(Cc1ccccc1)c1csc(N)n1 Show InChI InChI=1S/C18H18N2OS/c1-21-15-9-7-14(8-10-15)16(17-12-22-18(19)20-17)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+4	n/a	n/a	n/a	n/a	4.5	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) at pH 4.5				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50258846 (4-(1-(4-chlorophenyl)cyclopentyl)thiazol-2-amine |...) Show SMILES Nc1nc(cs1)C1(CCCC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C14H15ClN2S/c15-11-5-3-10(4-6-11)14(7-1-2-8-14)12-9-18-13(16)17-12/h3-6,9H,1-2,7-8H2,(H2,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	4.5	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) at pH 4.5				Bioorg Med Chem Lett 19: 2977-80 (2009) Article DOI: 10.1016/j.bmcl.2009.04.033 BindingDB Entry DOI: 10.7270/Q2XS5V96
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360713 (CHEMBL1934285) Show SMILES Brc1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/t17-,18+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair

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