Compile Data Set for Download or QSAR

Found 125 hits with Last Name = 'schnider' and Initial = 'c'   

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))	BDBM312923 (5-But-2-ynyloxy-pyrazine-2-carboxylic acid [3-((3R...) Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1 |r,c:36| Show InChI InChI=1S/C23H26FN7O3S/c1-3-4-11-34-20-14-26-19(13-27-20)21(32)29-16-7-8-18(24)17(12-16)23(2)15-35(33)28-9-5-6-10-31(35)22(25)30-23/h7-8,12-14H,5-6,9-11,15H2,1-2H3,(H2,25,30)(H,29,32)/t23-,35+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432614 (CHEMBL2347198) Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:25| Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432608 (CHEMBL2347204 | US8754075, 4) Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432615 (CHEMBL2347197) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312921 (3-Chloro-5-cyano-pyridine-2-carboxylic acid [3-((3...) Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:13| Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(32)27-6-2-3-7-30(33)20(25)29-21)15-9-14(4-5-17(15)23)28-19(31)18-16(22)8-13(10-24)11-26-18/h4-5,8-9,11H,2-3,6-7,12H2,1H3,(H2,25,29)(H,28,31)/t21-,33+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312925 (5-Fluoro-3-methyl-pyridine-2-carboxylic acid [3-((...) Show SMILES Cc1cc(F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1 |r,c:33| Show InChI InChI=1S/C21H24F2N6O2S/c1-13-9-14(22)11-25-18(13)19(30)27-15-5-6-17(23)16(10-15)21(2)12-32(31)26-7-3-4-8-29(32)20(24)28-21/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H2,24,28)(H,27,30)/t21-,32+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 | US9296734, 102) Show SMILES C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM312913 (US9605006, 2) Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:13| Show InChI InChI=1S/C21H22FN7O2S/c1-21(13-32(31)26-8-2-3-9-29(32)20(24)28-21)16-10-15(5-6-17(16)22)27-19(30)18-7-4-14(11-23)12-25-18/h4-7,10,12H,2-3,8-9,13H2,1H3,(H2,24,28)(H,27,30)/t21-,32+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312926 (N-(3-((8R)-6-amino-3,3-difluoro-8-methyl-10-oxido-...) Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS2(=O)=NCC(F)(F)CN2C(N)=N1)C#N |r,c:33| Show InChI InChI=1S/C21H20F3N7O2S/c1-12-5-13(7-25)8-27-17(12)18(32)29-14-3-4-16(22)15(6-14)20(2)11-34(33)28-9-21(23,24)10-31(34)19(26)30-20/h3-6,8H,9-11H2,1-2H3,(H2,26,30)(H,29,32)/t20-,34?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432631 (CHEMBL2347212) Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432614 (CHEMBL2347198) Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:25| Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/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	6	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432606 (CHEMBL2347206 | US8999980, I-53) Show SMILES NC1=N[C@](CCO1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM312918 ((9R,11R)-7-Amino-9-(2-fluoro-5-(3-(5-methoxypyrazi...) Show SMILES COc1cnc(cn1)-c1cc(on1)-c1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1 |r,c:36| Show InChI InChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312922 (5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic a...) Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ccc(OCC(F)(F)F)cn2)ccc1F |r,c:13| Show InChI InChI=1S/C22H24F4N6O3S/c1-21(13-36(34)29-8-2-3-9-32(36)20(27)31-21)16-10-14(4-6-17(16)23)30-19(33)18-7-5-15(11-28-18)35-12-22(24,25)26/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H2,27,31)(H,30,33)/t21-,36+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432602 (CHEMBL2347188) Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432599 (CHEMBL2347209 | US8999980, I-8) Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4O2/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/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	10	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432620 (CHEMBL2347192) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:22| Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1	PDB UniProtKB/SwissProt 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432631 (CHEMBL2347212) Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1	PDB UniProtKB/SwissProt 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432610 (CHEMBL2347202) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 | US9296734, 102) Show SMILES C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432619 (CHEMBL2347193) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,t:2| Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1	PDB UniProtKB/SwissProt 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312914 ((9R,11R)-7-Amino-9-(5-(3-(5-chloropyrimidin-2-yl)i...) Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cc(no1)-c1ncc(Cl)cn1 |r,c:13| Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432610 (CHEMBL2347202) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/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	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432629 (CHEMBL2347214) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14F4N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/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	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432602 (CHEMBL2347188) Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432619 (CHEMBL2347193) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,t:2| Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/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	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432603 (CHEMBL2347187 | US9296734, 59) Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432615 (CHEMBL2347197) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/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	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432631 (CHEMBL2347212) Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/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	14	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432609 (CHEMBL2347203 | US8999980, I-6) Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM312920 ((9R,11R)-7-Amino-9-(5-(3-(5-(2,2-difluoroethoxy)py...) Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cc(no1)-c1cnc(OCC(F)F)cn1 |r,c:13| Show InChI InChI=1S/C23H24F3N7O3S/c1-23(13-37(34)30-6-2-3-7-33(37)22(27)31-23)15-8-14(4-5-16(15)24)19-9-17(32-36-19)18-10-29-21(11-28-18)35-12-20(25)26/h4-5,8-11,20H,2-3,6-7,12-13H2,1H3,(H2,27,31)/t23-,37+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432598 (CHEMBL2347210) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432620 (CHEMBL2347192) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:22| Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432620 (CHEMBL2347192) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:22| Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432611 (CHEMBL2347201) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432598 (CHEMBL2347210) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432611 (CHEMBL2347201) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1	PDB UniProtKB/SwissProt 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432603 (CHEMBL2347187 | US9296734, 59) Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432610 (CHEMBL2347202) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/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	19	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432628 (CHEMBL2347215) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312917 (4-43-49R,11R)-7-Amino-9-methyl-11-oxido-2,3,4,5,9,...) Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)C#Cc1ccc(cc1)C#N |r,c:13| Show InChI InChI=1S/C23H22FN5OS/c1-23(16-31(30)27-12-2-3-13-29(31)22(26)28-23)20-14-18(10-11-21(20)24)7-4-17-5-8-19(15-25)9-6-17/h5-6,8-11,14H,2-3,12-13,16H2,1H3,(H2,26,28)/t23-,31+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...				US Patent US9605006 (2017) BindingDB Entry DOI: 10.7270/Q2PG1TS8
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432629 (CHEMBL2347214) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14F4N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1	PDB UniProtKB/SwissProt 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432617 (CHEMBL2347195) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:22| Show InChI InChI=1S/C17H16F3N5O3/c1-16(17(19,20)8-28-15(21)25-16)10-5-9(3-4-11(10)18)24-14(26)12-6-23-13(27-2)7-22-12/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432618 (CHEMBL2347194) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C16H13ClF3N5O2/c1-15(16(19,20)7-27-14(21)25-15)10-4-9(2-3-11(10)18)24-13(26)12-22-5-8(17)6-23-12/h2-6H,7H2,1H3,(H2,21,25)(H,24,26)/t15-/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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432628 (CHEMBL2347215) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432618 (CHEMBL2347194) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C16H13ClF3N5O2/c1-15(16(19,20)7-27-14(21)25-15)10-4-9(2-3-11(10)18)24-13(26)12-22-5-8(17)6-23-12/h2-6H,7H2,1H3,(H2,21,25)(H,24,26)/t15-/m1/s1	PDB UniProtKB/SwissProt 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432626 (CHEMBL2347364) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(cn2)C#C)ccc1F |r,t:2| Show InChI InChI=1S/C19H15F3N4O2/c1-3-11-4-7-15(24-9-11)16(27)25-12-5-6-14(20)13(8-12)18(2)19(21,22)10-28-17(23)26-18/h1,4-9H,10H2,2H3,(H2,23,26)(H,25,27)/t18-/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	24	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair

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