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Compile Data Set for Download or QSAR

Found 8126 hits Enz. Inhib. hit(s) with Target = 'beta-Secretase (BACE-1)'   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM209917
PNG
(US9273042, 6)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
PDB
MMDB

KEGG

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US Patent
n/an/a 0.000200n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012660
PNG
(CHEMBL3261078 | US9273042, 5)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H20ClFN4O3S/c1-18(2)17(22)25-19(3,10-29(18,27)28)13-8-12(5-6-14(13)21)24-16(26)15-7-4-11(20)9-23-15/h4-9H,10H2,1-3H3,(H2,22,25)(H,24,26)/t19-/m0/s1
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n/an/a 0.000900n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209918
PNG
(US9273042, 7)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1
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n/an/a 0.000900n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209920
PNG
(US9273042, 9)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
PDB
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KEGG

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n/an/a 0.00100n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209919
PNG
(US9273042, 8)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F
PDB
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KEGG

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n/an/a 0.00180n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209916
PNG
(US9273042, 4)
Show SMILES C[C@]1(CS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
PDB
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KEGG

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n/an/a 0.00570n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209915
PNG
(US9273042, 3)
Show SMILES C[C@]1(CS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
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n/an/a 0.00610n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209914
PNG
(US9273042, 2)
Show SMILES C[C@]1(CS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
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n/an/a 0.00820n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209913
PNG
(US9273042, 1)
Show SMILES C[C@]1(CSCC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
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n/an/a 0.0110n/an/an/an/an/an/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% (v...


US Patent US9273042 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50005021
PNG
(CHEMBL2408786)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncc(c2)C#CC)CC1
Show InChI InChI=1S/C26H26FN3O/c1-3-4-17-11-20(16-29-15-17)18-5-6-19-13-25(9-7-21(31-2)8-10-25)26(22(19)12-18)14-23(27)24(28)30-26/h5-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H2,28,30)/t21-,25-,26?
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n/an/a 0.0300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as release of sAPPbeta after 17 hrs


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM124179
PNG
(US8754075, 50)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OC[C@]1(C)F
Show InChI InChI=1S/C21H21F2N5O3/c1-4-5-8-30-17-11-25-16(10-26-17)18(29)27-13-6-7-15(22)14(9-13)21(3)20(2,23)12-31-19(24)28-21/h6-7,9-11H,8,12H2,1-3H3,(H2,24,28)(H,27,29)/t20-,21+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300171
PNG
(CHEMBL572692 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES CO[C@@H](COCc1ccc(OC)cc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C39H45F2N3O9S/c1-25(27-9-7-6-8-10-27)42-38(46)28-15-29(17-32(16-28)44(2)54(5,48)49)39(47)43-36(24-53-34-19-30(40)18-31(41)20-34)37(45)21-35(51-4)23-52-22-26-11-13-33(50-3)14-12-26/h6-20,25,35-37,45H,21-24H2,1-5H3,(H,42,46)(H,43,47)/t25-,35-,36+,37+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50387062
PNG
(CHEMBL2047041)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c2ccccc2)c1
Show InChI InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32+,33-/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398266
PNG
(CHEMBL2177305)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM149939
PNG
(US8975415, 221 | US9242973, 221)
Show SMILES CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(N)=N2)C11CC1
Show InChI InChI=1/C21H21ClN4O3/c1-19(2)20(7-8-20)21(11-28-18(23)26-21)14-9-13(4-6-16(14)29-19)25-17(27)15-5-3-12(22)10-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/s2
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US Patent
n/an/a 0.160n/an/an/an/an/an/a



COMENTIS, INC.

US Patent


Assay Description
Test Example 3: The potency of compounds against BACE1 activity was determined in a cellular assay of Aβ production. Human SK-N-BE(2) neuroblas...


US Patent US9242973 (2016)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061732
PNG
(CHEMBL3394218)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)C1=COCCC1)-c1cccnc1F
Show InChI InChI=1/C24H18F2N4O3/c25-21-15(4-1-7-28-21)13-5-6-19-16(9-13)24(12-32-23(27)30-24)17-10-18(14-3-2-8-31-11-14)29-22(26)20(17)33-19/h1,4-7,9-11H,2-3,8,12H2,(H2,27,30)/t24-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061780
PNG
(CHEMBL3394226)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)N1CCC(F)(F)C1)-c1cccnc1F
Show InChI InChI=1/C23H17F4N5O2/c24-19-13(2-1-6-29-19)12-3-4-16-14(8-12)23(11-33-21(28)31-23)15-9-17(30-20(25)18(15)34-16)32-7-5-22(26,27)10-32/h1-4,6,8-9H,5,7,10-11H2,(H2,28,31)/t23-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061831
PNG
(CHEMBL3394227)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)N1CC[C@@H](F)C1)-c1cccnc1F
Show InChI InChI=1/C23H18F3N5O2/c24-13-5-7-31(10-13)18-9-16-19(21(26)29-18)33-17-4-3-12(14-2-1-6-28-20(14)25)8-15(17)23(16)11-32-22(27)30-23/h1-4,6,8-9,13H,5,7,10-11H2,(H2,27,30)/t13-,23+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012629
PNG
(CHEMBL3261045)
Show SMILES CO[C@H]1CCC2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25?,26-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Fc domain of IgG1-fused human BACE (1 to 460) expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measure...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM147165
PNG
(US8957083, 39)
Show SMILES CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1Oc1c(F)cc(cc21)-c1ccnc(F)c1)-c1cccnc1F
Show InChI InChI=1/C26H16F3N5O2/c1-34-24(35)26(33-25(34)30)17-9-14(16-3-2-7-32-23(16)29)4-5-20(17)36-22-18(26)10-15(11-19(22)27)13-6-8-31-21(28)12-13/h2-12H,1H3,(H2,30,33)/t26-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US8957083 (2015)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012615
PNG
(CHEMBL3260839)
Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1Oc1c(F)cc(cc21)-c1ccnc(F)c1)-c1cccnc1F
Show InChI InChI=1S/C26H16F3N5O2/c1-34-24(35)26(33-25(34)30)17-9-14(16-3-2-7-32-23(16)29)4-5-20(17)36-22-18(26)10-15(11-19(22)27)13-6-8-31-21(28)12-13/h2-12H,1H3,(H2,30,33)
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n/an/a 0.200n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) incubated for 1 hr prior to testing measured after 1 hr by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300172
PNG
(CHEMBL572773 | N-[(1S,2S,4R)-5-benzyloxy-1-(3,5-di...)
Show SMILES CO[C@@H](COCc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C38H43F2N3O8S/c1-25(27-13-9-6-10-14-27)41-37(45)28-15-29(17-32(16-28)43(2)52(4,47)48)38(46)42-35(24-51-33-19-30(39)18-31(40)20-33)36(44)21-34(49-3)23-50-22-26-11-7-5-8-12-26/h5-20,25,34-36,44H,21-24H2,1-4H3,(H,41,45)(H,42,46)/t25-,34-,35+,36+/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 at 20 ug/ml by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393099
PNG
(CHEMBL2152914)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26?
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n/an/a 0.280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE by secreted APPbeta release assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061730
PNG
(CHEMBL3394216)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)-c1ccc(F)nc1)-c1cccnc1F
Show InChI InChI=1/C24H14F3N5O2/c25-19-6-4-13(10-30-19)17-9-16-20(22(27)31-17)34-18-5-3-12(14-2-1-7-29-21(14)26)8-15(18)24(16)11-33-23(28)32-24/h1-10H,11H2,(H2,28,32)/t24-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061734
PNG
(CHEMBL3394220)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)C1=CCCOC1)-c1ncccc1F
Show InChI InChI=1/C24H18F2N4O3/c25-17-4-1-7-28-20(17)13-5-6-19-15(9-13)24(12-32-23(27)30-24)16-10-18(14-3-2-8-31-11-14)29-22(26)21(16)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061735
PNG
(CHEMBL3394221)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)C1=CCOCC1)-c1cccnc1F
Show InChI InChI=1/C24H18F2N4O3/c25-21-15(2-1-7-28-21)14-3-4-19-16(10-14)24(12-32-23(27)30-24)17-11-18(13-5-8-31-9-6-13)29-22(26)20(17)33-19/h1-5,7,10-11H,6,8-9,12H2,(H2,27,30)/t24-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061738
PNG
(CHEMBL3394224)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)N1CCOCC1)-c1cccnc1F
Show InChI InChI=1/C23H19F2N5O3/c24-20-14(2-1-5-27-20)13-3-4-17-15(10-13)23(12-32-22(26)29-23)16-11-18(28-21(25)19(16)33-17)30-6-8-31-9-7-30/h1-5,10-11H,6-9,12H2,(H2,26,29)/t23-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061775
PNG
(CHEMBL3394225)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)N1CCC(F)(F)CC1)-c1cccnc1F
Show InChI InChI=1/C24H19F4N5O2/c25-20-14(2-1-7-30-20)13-3-4-17-15(10-13)24(12-34-22(29)32-24)16-11-18(31-21(26)19(16)35-17)33-8-5-23(27,28)6-9-33/h1-4,7,10-11H,5-6,8-9,12H2,(H2,29,32)/t24-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM147160
PNG
(US8957083, 34)
Show SMILES CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1Oc1c(F)cc(cc21)C1=CCOCC1)-c1cccc(Cl)c1
Show InChI InChI=1/C27H21ClFN3O3/c1-32-25(33)27(31-26(32)30)20-12-17(16-3-2-4-19(28)11-16)5-6-23(20)35-24-21(27)13-18(14-22(24)29)15-7-9-34-10-8-15/h2-7,11-14H,8-10H2,1H3,(H2,30,31)/t27-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US8957083 (2015)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061890
PNG
(CHEMBL3394211)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)-c1cccnc1)-c1cccnc1F
Show InChI InChI=1/C24H15F2N5O2/c25-21-15(4-2-8-29-21)13-5-6-19-16(9-13)24(12-32-23(27)31-24)17-10-18(14-3-1-7-28-11-14)30-22(26)20(17)33-19/h1-11H,12H2,(H2,27,31)/t24-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50032737
PNG
(CHEMBL3354718)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)cc(cc21)C1=CCOCC1)-c1cccnc1F
Show InChI InChI=1/C25H19F2N3O3/c26-20-12-16(14-5-8-31-9-6-14)11-19-22(20)33-21-4-3-15(17-2-1-7-29-23(17)27)10-18(21)25(19)13-32-24(28)30-25/h1-5,7,10-12H,6,8-9,13H2,(H2,28,30)/t25-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012614
PNG
(CHEMBL3260838)
Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1Oc1ccc(cc21)-c1cccnc1)-c1cccnc1
Show InChI InChI=1S/C26H19N5O2/c1-31-24(32)26(30-25(31)27)20-12-16(18-4-2-10-28-14-18)6-8-22(20)33-23-9-7-17(13-21(23)26)19-5-3-11-29-15-19/h2-15H,1H3,(H2,27,30)
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n/an/a 0.300n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells assessed as inhibition of amyloid beta (1 to 40) production after 48 hrs by HTRF immunoassay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM149348
PNG
(US8962859, 8B)
Show SMILES NC1=N[C@]2(c3nccn13)c1cc(ccc1Oc1c(F)cc(cc21)-c1ccnc(F)c1)-c1cccnc1F
Show InChI InChI=1/C27H15F3N6O/c28-20-12-16(14-5-7-32-22(29)13-14)11-19-23(20)37-21-4-3-15(17-2-1-6-33-24(17)30)10-18(21)27(19)25-34-8-9-36(25)26(31)35-27/h1-13H,(H2,31,35)/t27-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US8962859 (2015)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061835
PNG
(CHEMBL3394228)
Show SMILES Cc1cc(on1)-c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)c(F)n1
Show InChI InChI=1/C23H15F2N5O3/c1-11-7-18(33-30-11)16-9-15-19(21(25)28-16)32-17-5-4-12(13-3-2-6-27-20(13)24)8-14(17)23(15)10-31-22(26)29-23/h2-9H,10H2,1H3,(H2,26,29)/t23-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300187
PNG
(CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...)
Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM150692
PNG
(US8987254, 7)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F
Show InChI InChI=1/C23H18F2N8OS/c1-27-16-3-5-19(28-9-16)20(34)31-15-2-4-18(25)17(6-15)23-12-33(22-29-7-14(24)8-30-22)10-13(23)11-35-21(26)32-23/h2-9,13H,10-12H2,(H2,26,32)(H,31,34)/t13-,23-/s2
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n/an/a 0.358n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...


US Patent US8987254 (2015)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398268
PNG
(CHEMBL2177303)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50031627
PNG
(CHEMBL3359749)
Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F
Show InChI InChI=1/C24H23FN4O3/c1-23(2,3)12-30-15-10-18-21(28-11-15)32-19-7-6-14(16-5-4-8-27-20(16)25)9-17(19)24(18)13-31-22(26)29-24/h4-11H,12-13H2,1-3H3,(H2,26,29)/t24-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061893
PNG
(CHEMBL3394212)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)-c1ccncc1)-c1cccnc1F
Show InChI InChI=1/C24H15F2N5O2/c25-21-15(2-1-7-29-21)14-3-4-19-16(10-14)24(12-32-23(27)31-24)17-11-18(13-5-8-28-9-6-13)30-22(26)20(17)33-19/h1-11H,12H2,(H2,27,31)/t24-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061965
PNG
(CHEMBL3394213)
Show SMILES Cc1ccc(cn1)-c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)c(F)n1
Show InChI InChI=1/C25H17F2N5O2/c1-13-4-5-15(11-30-13)19-10-18-21(23(27)31-19)34-20-7-6-14(16-3-2-8-29-22(16)26)9-17(20)25(18)12-33-24(28)32-25/h2-11H,12H2,1H3,(H2,28,32)/t25-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061731
PNG
(CHEMBL3394217)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)-c1ccnc(F)c1)-c1cccnc1F
Show InChI InChI=1/C24H14F3N5O2/c25-19-9-13(5-7-29-19)17-10-16-20(22(27)31-17)34-18-4-3-12(14-2-1-6-30-21(14)26)8-15(18)24(16)11-33-23(28)32-24/h1-10H,11H2,(H2,28,32)/t24-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50032744
PNG
(CHEMBL3354715)
Show SMILES CC1(COc2cc(F)c3Oc4ccc(cc4[C@@]4(COC(N)=N4)c3c2)-c2cccnc2F)COC1
Show InChI InChI=1/C25H21F2N3O4/c1-24(10-31-11-24)12-32-15-8-18-21(19(26)9-15)34-20-5-4-14(16-3-2-6-29-22(16)27)7-17(20)25(18)13-33-23(28)30-25/h2-9H,10-13H2,1H3,(H2,28,30)/t25-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM124132
PNG
(US8754075, 1)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H15ClF2N4O2/c1-17(14(20)8-26-16(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,14H,8H2,1H3,(H2,21,24)(H,23,25)/t14-,17+/m0/s1
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US Patent
n/an/a 0.400n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM124167
PNG
(US8754075, 38)
Show SMILES C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H17F2N5O2/c1-18(21)10-28-17(23)26-19(18,2)13-7-12(4-5-14(13)20)25-16(27)15-6-3-11(8-22)9-24-15/h3-7,9H,10H2,1-2H3,(H2,23,26)(H,25,27)/t18-,19+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


US Patent US8754075 (2014)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM149350
PNG
(US8962859, 13)
Show SMILES NC1=N[C@@]2(c3nccn13)c1cc(ccc1Oc1c(F)cc(cc21)C1=CCCOC1)-c1cccnc1F
Show InChI InChI=1/C27H19F2N5O2/c28-21-13-17(16-3-2-10-35-14-16)12-20-23(21)36-22-6-5-15(18-4-1-7-31-24(18)29)11-19(22)27(20)25-32-8-9-34(25)26(30)33-27/h1,3-9,11-13H,2,10,14H2,(H2,30,33)/t27-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US8962859 (2015)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM149352
PNG
(US8962859, 15)
Show SMILES Cc1ccc(cc1)-c1cc(F)c2Oc3ccc(cc3[C@]3(N=C(N)n4ccnc34)c2c1)-c1cccnc1F
Show InChI InChI=1/C29H19F2N5O/c1-16-4-6-17(7-5-16)19-14-22-25(23(30)15-19)37-24-9-8-18(20-3-2-10-33-26(20)31)13-21(24)29(22)27-34-11-12-36(27)28(32)35-29/h2-15H,1H3,(H2,32,35)/t29-/s2
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Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US8962859 (2015)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061733
PNG
(CHEMBL3394219)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)C1=CCCCO1)-c1cccnc1F
Show InChI InChI=1/C24H18F2N4O3/c25-21-14(4-3-8-28-21)13-6-7-18-15(10-13)24(12-32-23(27)30-24)16-11-17(19-5-1-2-9-31-19)29-22(26)20(16)33-18/h3-8,10-11H,1-2,9,12H2,(H2,27,30)/t24-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 pre-incubated with enzyme for 60 mins before fluorescent substrate addition FRET method


Citation and Details
More data for this
Ligand-Target Pair
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