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Compile Data Set for Download or QSAR

Found 10702 hits of ic50 for UniProtKB: A0A024R3D7   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM209917
PNG
(US9273042, 6 | US9556135, 23)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H20FN5O3S/c1-19(2)18(23)26-20(3,11-30(19,28)29)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10H,11H2,1-3H3,(H2,23,26)(H,25,27)/t20-/m0/s1
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n/an/a 0.000200n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209918
PNG
(US9273042, 7 | US9556135, 17)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1
Show InChI InChI=1S/C19H22FN5O4S/c1-18(2)17(21)25-19(3,10-30(18,27)28)12-7-11(5-6-13(12)20)24-16(26)14-8-23-15(29-4)9-22-14/h5-9H,10H2,1-4H3,(H2,21,25)(H,24,26)/t19-/m0/s1
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n/an/a 0.000900n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012660
PNG
(CHEMBL3261078 | US9273042, 5 | US9556135, 19)
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/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
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
Show InChI InChI=1S/C22H22FN5O3S/c1-21(13-32(30,31)22(20(25)28-21)8-2-3-9-22)16-10-15(5-6-17(16)23)27-19(29)18-7-4-14(11-24)12-26-18/h4-7,10,12H,2-3,8-9,13H2,1H3,(H2,25,28)(H,27,29)/t21-/m0/s1
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n/an/a 0.00100n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
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
Show InChI InChI=1S/C19H20F3N5O3S/c1-18(2)17(23)27-19(3,9-31(18,29)30)11-6-10(4-5-12(11)20)26-16(28)14-8-24-13(7-25-14)15(21)22/h4-8,15H,9H2,1-3H3,(H2,23,27)(H,26,28)/t19-/m0/s1
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n/an/a 0.00180n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50494043
PNG
(CHEMBL2443369)
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(=O)N[C@@H](C)CN[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C40H63N9O13/c1-20(2)16-27(46-38(59)28(18-30(42)50)47-39(60)33(21(3)4)49-35(56)25(41)12-14-31(51)52)37(58)44-22(5)19-43-23(6)34(55)45-26(13-15-32(53)54)36(57)48-29(40(61)62)17-24-10-8-7-9-11-24/h7-11,20-23,25-29,33,43H,12-19,41H2,1-6H3,(H2,42,50)(H,44,58)(H,45,55)(H,46,59)(H,47,60)(H,48,57)(H,49,56)(H,51,52)(H,53,54)(H,61,62)/t22-,23-,25-,26-,27-,28-,29-,33-/m0/s1
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n/an/a 0.00300n/an/an/an/an/an/a



Shiraz University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE-1 using SEVNLDAEFK as substrate after 90 mins by FRET assay


Bioorg Med Chem 21: 6893-909 (2013)


Article DOI: 10.1016/j.bmc.2013.09.033
BindingDB Entry DOI: 10.7270/Q2HQ42V2
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
Show InChI InChI=1S/C18H17F3N4O4S/c1-18(9-30(27,28)8-15(22)25-18)12-6-10(2-4-13(12)19)24-16(26)14-5-3-11(7-23-14)29-17(20)21/h2-7,17H,8-9H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
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n/an/a 0.00570n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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n/an/a 0.00600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...


J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM209915
PNG
(US9273042, 3 | US9556135, 29)
Show SMILES C[C@]1(CS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4O3S/c1-17(9-27(25,26)8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 0.00610n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
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
Show InChI InChI=1S/C18H16FN5O3S/c1-18(10-28(26,27)9-16(21)24-18)13-6-12(3-4-14(13)19)23-17(25)15-5-2-11(7-20)8-22-15/h2-6,8H,9-10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 0.00820n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
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
Show InChI InChI=1S/C18H16FN5OS/c1-18(10-26-9-16(21)24-18)13-6-12(3-4-14(13)19)23-17(25)15-5-2-11(7-20)8-22-15/h2-6,8H,9-10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 0.0110n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q22Z14CV
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM223332
PNG
(US9315520, 19 | US9605007, Example 19 | US9744173,...)
Show SMILES COc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C18H21N5O3S2/c1-10-5-11-7-28-17(19)23-18(11,9-26-10)16-22-14(8-27-16)21-15(24)13-4-3-12(25-2)6-20-13/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H2,19,23)(H,21,24)/t10-,11-,18-/m0/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50259962
PNG
(CHEMBL4088234)
Show SMILES C[C@@H]1C[C@](C)(N=C(N)S1)c1cc(CNC2(CC2)C(F)(F)F)c(F)cc1F
Show InChI InChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1
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n/an/a 0.0240n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA


J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50005021
PNG
(CHEMBL2408786 | US9650336, Example 3)
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



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


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


ACS Med Chem Lett 4: 578-9 (2013)


Article DOI: 10.1021/ml400177y
BindingDB Entry DOI: 10.7270/Q2BR8TP7
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50452875
PNG
(CHEMBL4212046)
Show SMILES COc1cccc(NC(=O)c2cnc(s2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n1
Show InChI InChI=1S/C18H21N5O3S2/c1-10-6-11-8-27-17(19)23-18(11,9-26-10)16-20-7-12(28-16)15(24)22-13-4-3-5-14(21-13)25-2/h3-5,7,10-11H,6,8-9H2,1-2H3,(H2,19,23)(H,21,22,24)/t10-,11-,18-/m0/s1
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n/an/a 0.0330n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50452884
PNG
(CHEMBL4217023)
Show SMILES COc1ccc(cc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
Show InChI InChI=1S/C19H22N4O3S2/c1-11-7-13-8-28-18(20)23-19(13,10-26-11)17-22-15(9-27-17)21-16(24)12-3-5-14(25-2)6-4-12/h3-6,9,11,13H,7-8,10H2,1-2H3,(H2,20,23)(H,21,24)/t11-,13-,19-/m0/s1
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n/an/a 0.0340n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50510795
PNG
(CHEMBL4561849)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)C(C)(C)[S@@]2(=O)=NCC[C@@H]12)C#N
Show InChI InChI=1S/C23H25FN6O2S/c1-13-9-14(11-25)12-27-19(13)20(31)29-15-5-6-17(24)16(10-15)23(4)18-7-8-28-33(18,32)22(2,3)21(26)30-23/h5-6,9-10,12,18H,7-8H2,1-4H3,(H2,26,30)(H,29,31)/t18-,23+,33+/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by AlphaLISA Assay


Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
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/a37



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)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50452883
PNG
(CHEMBL4203860)
Show SMILES COc1cccc(NC(=O)c2cnc(s2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)c1
Show InChI InChI=1S/C19H22N4O3S2/c1-11-6-12-9-27-18(20)23-19(12,10-26-11)17-21-8-15(28-17)16(24)22-13-4-3-5-14(7-13)25-2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,20,23)(H,22,24)/t11-,12-,19-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...


J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
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


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
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...


Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
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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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


J Med Chem 55: 9346-61 (2012)


Article DOI: 10.1021/jm3009025
BindingDB Entry DOI: 10.7270/Q2WW7JTP
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50510787
PNG
(CHEMBL4564324)
Show SMILES CC(F)(F)[C@H]1OC[C@@]2(N=C(N)SC[C@H]12)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H18F3N5O2S/c1-20(23,24)17-14-9-32-19(26)29-21(14,10-31-17)13-6-12(3-4-15(13)22)28-18(30)16-5-2-11(7-25)8-27-16/h2-6,8,14,17H,9-10H2,1H3,(H2,26,29)(H,28,30)/t14-,17+,21-/m1/s1
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n/an/a 0.157n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells transfected with APP695 assessed as reduction in amyloidbeta (1 to 40 residues) incubated for 24 hrs by sa...


Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
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=1S/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-/m0/s1
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n/an/a 0.160n/an/an/an/an/a37



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)


BindingDB Entry DOI: 10.7270/Q29W0D9C
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


J Med Chem 55: 9346-61 (2012)


Article DOI: 10.1021/jm3009025
BindingDB Entry DOI: 10.7270/Q2WW7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM312923
PNG
(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
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
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n/an/a 0.200n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs


ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50510993
PNG
(CHEMBL4437161)
Show SMILES C[C@@]1(N=C(N)S[C@@]2(CF)C[C@@H]12)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F
Show InChI InChI=1S/C21H18F3N5O2S/c1-3-4-31-16-9-26-14(8-27-16)18(30)28-11-5-12(17(24)13(23)6-11)20(2)15-7-21(15,10-22)32-19(25)29-20/h1,5-6,8-9,15H,4,7,10H2,2H3,(H2,25,29)(H,28,30)/t15-,20+,21+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...


J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50510977
PNG
(CHEMBL4577527)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F
Show InChI InChI=1S/C21H17F4N5O2S/c1-3-4-32-15-9-27-13(8-28-15)17(31)29-10-5-11(16(23)12(22)6-10)20(2)14-7-21(14,18(24)25)33-19(26)30-20/h1,5-6,8-9,14,18H,4,7H2,2H3,(H2,26,30)(H,29,31)/t14-,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...


J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50510794
PNG
(CHEMBL4588608)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS2(=O)=NCCCCC2(C)C(N)=N1)C#N
Show InChI InChI=1S/C24H27FN6O2S/c1-15-10-16(12-26)13-28-20(15)21(32)30-17-6-7-19(25)18(11-17)23(2)14-34(33)24(3,22(27)31-23)8-4-5-9-29-34/h6-7,10-11,13H,4-5,8-9,14H2,1-3H3,(H2,27,31)(H,30,32)/t23-,24?,34?/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by AlphaLISA Assay


Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM312923
PNG
(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
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
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n/an/a 0.200n/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...


US Patent US9605006 (2017)


BindingDB Entry DOI: 10.7270/Q2PG1TS8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM372815
PNG
((1R,5S,6S)-5-(5-((Z)-2-(5-(but-2-yn-1-yloxy)pyrazi...)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O
Show InChI InChI=1S/C23H22F2N4O3S2/c1-4-5-8-32-20-13-27-18(12-28-20)17(25)10-14-6-7-16(24)15(9-14)22(2)19-11-23(19,34(3,30)31)33-21(26)29-22/h6-7,9-10,12-13,19H,8,11H2,1-3H3,(H2,26,29)/b17-10-/t19-,22+,23+/m0/s1
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Amgen Inc

US Patent


Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...


US Patent US10246429 (2019)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
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 Pharmaceutica NV

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...


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
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=1S/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-/m0/s1
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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


ACS Med Chem Lett 6: 210-5 (2015)


Article DOI: 10.1021/ml500458t
BindingDB Entry DOI: 10.7270/Q2CN75JG
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=1S/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-/m0/s1
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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


ACS Med Chem Lett 6: 210-5 (2015)


Article DOI: 10.1021/ml500458t
BindingDB Entry DOI: 10.7270/Q2CN75JG
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=1S/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+/m1/s1
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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


ACS Med Chem Lett 6: 210-5 (2015)


Article DOI: 10.1021/ml500458t
BindingDB Entry DOI: 10.7270/Q2CN75JG
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=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)/t26-/m0/s1
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n/an/a 0.200n/an/an/an/a4.2n/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)


BindingDB Entry DOI: 10.7270/Q25Q4TS5
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 Pharmaceutica NV

Curated by ChEMBL


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


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
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

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by secreted AAPbeta release assay


ACS Med Chem Lett 3: 869-870 (2012)


Article DOI: 10.1021/ml300317n
BindingDB Entry DOI: 10.7270/Q27S7PVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
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


Bioorg Med Chem 18: 5610-5 (2010)


Article DOI: 10.1016/j.bmc.2010.06.042
BindingDB Entry DOI: 10.7270/Q2B27W8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393099
PNG
(CHEMBL2152914 | US10231967, Example 122 | US991898...)
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

Curated by ChEMBL


Assay Description
Inhibition of BACE by secreted APPbeta release assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50510987
PNG
(CHEMBL4472708)
Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F
Show InChI InChI=1S/C23H22F2N6O3S/c1-5-6-34-17-11-27-15(10-28-17)19(32)29-12-7-13(18(25)14(24)8-12)22(2)16-9-23(16,20(33)31(3)4)35-21(26)30-22/h1,7-8,10-11,16H,6,9H2,2-4H3,(H2,26,30)(H,29,32)/t16-,22+,23-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...


J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50510987
PNG
(CHEMBL4472708)
Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F
Show InChI InChI=1S/C23H22F2N6O3S/c1-5-6-34-17-11-27-15(10-28-17)19(32)29-12-7-13(18(25)14(24)8-12)22(2)16-9-23(16,20(33)31(3)4)35-21(26)30-22/h1,7-8,10-11,16H,6,9H2,2-4H3,(H2,26,30)(H,29,32)/t16-,22+,23-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by...


J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228440
PNG
(US9556135, 25)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1
Show InChI InChI=1S/C20H22ClFN4O3S/c1-11-7-12(21)9-24-16(11)17(27)25-13-5-6-15(22)14(8-13)20(4)10-30(28,29)19(2,3)18(23)26-20/h5-9H,10H2,1-4H3,(H2,23,26)(H,25,27)/t20-/m0/s1
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US Patent
n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
Several animal models, including mouse, rat, dog, and monkey, may be used to screen for inhibition of beta-secretase activity in vivo following admin...


US Patent US9556135 (2017)


BindingDB Entry DOI: 10.7270/Q2X0691F
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=1S/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-/m0/s1
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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


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
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=1S/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-/m0/s1
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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


ACS Med Chem Lett 6: 210-5 (2015)


Article DOI: 10.1021/ml500458t
BindingDB Entry DOI: 10.7270/Q2CN75JG
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=1S/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-/m0/s1
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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


ACS Med Chem Lett 6: 210-5 (2015)


Article DOI: 10.1021/ml500458t
BindingDB Entry DOI: 10.7270/Q2CN75JG
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 Pharmaceutica NV

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


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
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=1S/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-/m0/s1
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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


ACS Med Chem Lett 6: 210-5 (2015)


Article DOI: 10.1021/ml500458t
BindingDB Entry DOI: 10.7270/Q2CN75JG
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=1S/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-/m0/s1
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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


ACS Med Chem Lett 6: 210-5 (2015)


Article DOI: 10.1021/ml500458t
BindingDB Entry DOI: 10.7270/Q2CN75JG
More data for this
Ligand-Target Pair
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