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Found 1005 hits of Enz. Inhib. data with enzyme = 'Beta-secretase 1' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM402422
PNG
(US10329291, Example 13)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ncc(cc2C)C#N)ccc1F
Show InChI InChI=1S/C21H21FN6O3S/c1-12-8-13(10-23)11-25-18(12)19(29)26-14-5-6-16(22)15(9-14)21-7-3-4-17(21)32(30,31)28(2)20(24)27-21/h5-6,8-9,11,17H,3-4,7H2,1-2H3,(H2,24,27)(H,26,29)/t17-,21-/m1/s1
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1n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM370640
PNG
(US10238743, Example 16)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)S1(=O)=O
Show InChI InChI=1/C20H20N6O4S/c1-20-14-9-13(24-18(27)15-5-3-12(10-21)11-23-15)4-6-16(14)30-8-7-17(20)31(28,29)26(2)19(22)25-20/h3-6,9,11,17H,7-8H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20+/s2
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1n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM370635
PNG
(US10238743, Example 11)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ncc(Cl)cc4Cl)cc23)S1(=O)=O
Show InChI InChI=1/C19H19Cl2N5O4S/c1-19-12-8-11(24-17(27)16-13(21)7-10(20)9-23-16)3-4-14(12)30-6-5-15(19)31(28,29)26(2)18(22)25-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,22,25)(H,24,27)/t15-,19+/s2
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2n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM402427
PNG
(US10329291, Example 18)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(OCC#C)cn2)ccc1F
Show InChI InChI=1S/C22H22FN5O4S/c1-3-11-32-15-7-9-18(25-13-15)20(29)26-14-6-8-17(23)16(12-14)22-10-4-5-19(22)33(30,31)28(2)21(24)27-22/h1,6-9,12-13,19H,4-5,10-11H2,2H3,(H2,24,27)(H,26,29)/t19-,22-/m1/s1
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3n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM50271172
PNG
(CHEMBL4127711)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(8-2-3-16(19)30(26,28)29)13-9-12(5-6-14(13)21)24-17(27)15-7-4-11(20)10-23-15/h4-7,9-10,16H,2-3,8H2,1H3,(H2,22,25)(H,24,27)/t16-,19-/m1/s1
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3n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM370661
PNG
(US10238743, Example 36)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)S1(=O)=O
Show InChI InChI=1/C21H22N6O3S/c1-21-16-10-15(25-19(28)17-9-6-13(11-22)12-24-17)8-7-14(16)4-3-5-18(21)31(29,30)27(2)20(23)26-21/h6-10,12,18H,3-5H2,1-2H3,(H2,23,26)(H,25,28)/t18-,21+/s2
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4n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM402431
PNG
(US10329291, Example 22)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C21H20BrFN6O2S/c1-29-20(24)28-21(7-2-3-17(21)32(29,30)31)15-10-14(4-5-16(15)23)27-19-18-12(6-8-25-19)9-13(22)11-26-18/h4-6,8-11,17H,2-3,7H2,1H3,(H2,24,28)(H,25,27)/t17-,21-/m1/s1
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4n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM50271166
PNG
(CHEMBL4130055)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H20F3N5O4S/c1-28-19(24)27-20(8-2-3-16(20)33(28,30)31)13-9-11(4-6-14(13)21)26-17(29)15-7-5-12(10-25-15)32-18(22)23/h4-7,9-10,16,18H,2-3,8H2,1H3,(H2,24,27)(H,26,29)/t16-,20-/m1/s1
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4n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM370637
PNG
(US10238743, Example 13)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)S1(=O)=O
Show InChI InChI=1/C19H19ClFN5O4S/c1-19-12-8-11(24-17(27)16-13(21)7-10(20)9-23-16)3-4-14(12)30-6-5-15(19)31(28,29)26(2)18(22)25-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,22,25)(H,24,27)/t15-,19+/s2
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4n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM50271173
PNG
(CHEMBL4129113)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H19FN6O3S/c1-27-19(23)26-20(8-2-3-17(20)31(27,29)30)14-9-13(5-6-15(14)21)25-18(28)16-7-4-12(10-22)11-24-16/h4-7,9,11,17H,2-3,8H2,1H3,(H2,23,26)(H,25,28)/t17-,20-/m1/s1
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4n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM50271163
PNG
(CHEMBL4129654)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F
Show InChI InChI=1S/C19H18ClF2N5O3S/c1-27-18(23)26-19(6-2-3-15(19)31(27,29)30)12-8-11(4-5-13(12)21)25-17(28)16-14(22)7-10(20)9-24-16/h4-5,7-9,15H,2-3,6H2,1H3,(H2,23,26)(H,25,28)/t15-,19-/m1/s1
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4n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM234465
PNG
(US10004738, 18 | US9353084, 18)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)CC1(F)F)C#N
Show InChI InChI=1/C21H19F4N5O/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)20(3)21(24,25)10-19(2,23)18(27)30-20/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/s2
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4.30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US10004738 (2018)

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


(Homo sapiens (Human))
BDBM370644
PNG
(US10238743, Example 20)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ncc(cc4Cl)C(F)(F)F)cc23)S1(=O)=O
Show InChI InChI=1/C20H19ClF3N5O4S/c1-19-12-8-11(27-17(30)16-13(21)7-10(9-26-16)20(22,23)24)3-4-14(12)33-6-5-15(19)34(31,32)29(2)18(25)28-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,25,28)(H,27,30)/t15-,19+/s2
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5n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM370636
PNG
(US10238743, Example 12)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)S1(=O)=O
Show InChI InChI=1/C20H21F2N5O5S/c1-20-13-9-11(25-17(28)14-5-4-12(10-24-14)32-18(21)22)3-6-15(13)31-8-7-16(20)33(29,30)27(2)19(23)26-20/h3-6,9-10,16,18H,7-8H2,1-2H3,(H2,23,26)(H,25,28)/t16-,20+/s2
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5n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM402432
PNG
(US10329291, Example 23)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(Nc2ncnc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C20H19BrFN7O2S/c1-29-19(23)28-20(6-2-3-16(20)32(29,30)31)13-8-12(4-5-14(13)22)27-18-17-15(25-10-26-18)7-11(21)9-24-17/h4-5,7-10,16H,2-3,6H2,1H3,(H2,23,28)(H,25,26,27)/t16-,20-/m1/s1
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6n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM370649
PNG
(US10238743, Example 25)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)S1(=O)=O
Show InChI InChI=1/C20H21ClFN5O3S/c1-20-14-9-13(25-18(28)17-15(22)8-12(21)10-24-17)7-6-11(14)4-3-5-16(20)31(29,30)27(2)19(23)26-20/h6-10,16H,3-5H2,1-2H3,(H2,23,26)(H,25,28)/t16-,20+/s2
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7n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM402425
PNG
(US10329291, Example 16)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H20F4N6O4S/c1-30-18(25)29-19(6-2-3-15(19)35(30,32)33)12-7-11(4-5-13(12)21)28-17(31)14-8-27-16(9-26-14)34-10-20(22,23)24/h4-5,7-9,15H,2-3,6,10H2,1H3,(H2,25,29)(H,28,31)/t15-,19-/m1/s1
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7n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM370647
PNG
(US10238743, Example 23)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)S1(=O)=O
Show InChI InChI=1/C20H22ClN5O3S/c1-20-15-10-14(24-18(27)16-9-7-13(21)11-23-16)8-6-12(15)4-3-5-17(20)30(28,29)26(2)19(22)25-20/h6-11,17H,3-5H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20+/s2
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7n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM365614
PNG
(US9868738, Example 50)
Show SMILES Cc1ncc2C(=N)N[C@](Cc2n1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1/C22H16F3N7O/c1-11-28-10-14-18(30-11)7-22(21(24)25,32-19(14)27)15-6-13(3-4-16(15)23)31-20(33)17-5-2-12(8-26)9-29-17/h2-6,9-10,21H,7H2,1H3,(H2,27,32)(H,31,33)/t22-/s2
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7.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM370643
PNG
(US10238743, Example 19)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)S1(=O)=O
Show InChI InChI=1/C20H20F3N5O5S/c1-19-13-9-11(26-17(29)14-5-4-12(10-25-14)33-20(21,22)23)3-6-15(13)32-8-7-16(19)34(30,31)28(2)18(24)27-19/h3-6,9-10,16H,7-8H2,1-2H3,(H2,24,27)(H,26,29)/t16-,19+/s2
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8n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM365607
PNG
(US9868738, Example 43)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C20H16F2N6O/c1-20(7-17-13(18(23)28-20)9-24-10-26-17)14-6-12(3-4-15(14)22)27-19(29)16-5-2-11(21)8-25-16/h2-6,8-10H,7H2,1H3,(H2,23,28)(H,27,29)/t20-/s2
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9.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM370639
PNG
(US10238743, Example 15)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ncc(F)cc4F)cc23)S1(=O)=O
Show InChI InChI=1/C19H19F2N5O4S/c1-19-12-8-11(24-17(27)16-13(21)7-10(20)9-23-16)3-4-14(12)30-6-5-15(19)31(28,29)26(2)18(22)25-19/h3-4,7-9,15H,5-6H2,1-2H3,(H2,22,25)(H,24,27)/t15-,19+/s2
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TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM370646
PNG
(US10238743, Example 22)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)S1(=O)=O
Show InChI InChI=1/C21H23F2N5O4S/c1-21-15-10-13(26-18(29)16-9-8-14(11-25-16)32-19(22)23)7-6-12(15)4-3-5-17(21)33(30,31)28(2)20(24)27-21/h6-11,17,19H,3-5H2,1-2H3,(H2,24,27)(H,26,29)/t17-,21+/s2
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TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM370638
PNG
(US10238743, Example 14)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccc(F)cn4)cc23)S1(=O)=O
Show InChI InChI=1/C19H20FN5O4S/c1-19-13-9-12(23-17(26)14-5-3-11(20)10-22-14)4-6-15(13)29-8-7-16(19)30(27,28)25(2)18(21)24-19/h3-6,9-10,16H,7-8H2,1-2H3,(H2,21,24)(H,23,26)/t16-,19+/s2
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TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM402345
PNG
(US10329291, Example 1)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C19H19F2N5O3S/c1-26-18(22)25-19(8-2-3-16(19)30(26,28)29)13-9-12(5-6-14(13)21)24-17(27)15-7-4-11(20)10-23-15/h4-7,9-10,16H,2-3,8H2,1H3,(H2,22,25)(H,24,27)/t16-,19-/m1/s1
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TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM50271168
PNG
(CHEMBL4127283)
Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ncc(F)cc2C)ccc1F
Show InChI InChI=1S/C20H21F2N5O3S/c1-11-8-12(21)10-24-17(11)18(28)25-13-5-6-15(22)14(9-13)20-7-3-4-16(20)31(29,30)27(2)19(23)26-20/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,23,26)(H,25,28)/t16-,20-/m1/s1
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US Patent
10n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM370655
PNG
(US10238743, Example 30)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ncc(cc4Cl)C(F)(F)F)cc23)S1(=O)=O
Show InChI InChI=1/C21H21ClF3N5O3S/c1-20-14-9-13(28-18(31)17-15(22)8-12(10-27-17)21(23,24)25)7-6-11(14)4-3-5-16(20)34(32,33)30(2)19(26)29-20/h6-10,16H,3-5H2,1-2H3,(H2,26,29)(H,28,31)/t16-,20+/s2
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US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM365609
PNG
(US9868738, Example 45)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C21H18ClFN6O/c1-11-25-10-14-18(27-11)8-21(2,29-19(14)24)15-7-13(4-5-16(15)23)28-20(30)17-6-3-12(22)9-26-17/h3-7,9-10H,8H2,1-2H3,(H2,24,29)(H,28,30)/t21-/s2
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10.4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365590
PNG
(US9868738, Example 26)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C21H17ClN6OS/c1-11-24-9-14-16(26-11)8-21(2,27-19(14)23)18-15(22)7-17(30-18)12-4-3-5-13(6-12)20-28-25-10-29-20/h3-7,9-10H,8H2,1-2H3,(H2,23,27)/t21-/s2
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10.6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM370642
PNG
(US10238743, Example 18)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccc(cn4)C(F)(F)F)cc23)S1(=O)=O
Show InChI InChI=1/C20H20F3N5O4S/c1-19-13-9-12(26-17(29)14-5-3-11(10-25-14)20(21,22)23)4-6-15(13)32-8-7-16(19)33(30,31)28(2)18(24)27-19/h3-6,9-10,16H,7-8H2,1-2H3,(H2,24,27)(H,26,29)/t16-,19+/s2
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TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM402426
PNG
(US10329291, Example 17)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CCC[C@H]1S(=O)(=O)N(C)C(=N)N2
Show InChI InChI=1S/C19H21FN6O4S/c1-26-18(21)25-19(7-3-4-15(19)31(26,28)29)12-8-11(5-6-13(12)20)24-17(27)14-9-23-16(30-2)10-22-14/h5-6,8-10,15H,3-4,7H2,1-2H3,(H2,21,25)(H,24,27)/t15-,19-/m1/s1
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Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM234464
PNG
(US10004738, 48 | US9353084, 17)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)CC1(F)F
Show InChI InChI=1/C20H20F4N4O2/c1-18(22)10-20(23,24)19(2,28-17(18)25)13-8-11(4-6-14(13)21)27-16(29)15-7-5-12(30-3)9-26-15/h4-9H,10H2,1-3H3,(H2,25,28)(H,27,29)/t18-,19+/s2
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11n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US10004738 (2018)

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


(Homo sapiens (Human))
BDBM234451
PNG
(US10004738, 4 | US9353084, 4)
Show SMILES C[C@]1(F)CC(F)(F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1/C20H17F4N5O/c1-18(22)10-20(23,24)19(2,29-17(18)26)13-7-12(4-5-14(13)21)28-16(30)15-6-3-11(8-25)9-27-15/h3-7,9H,10H2,1-2H3,(H2,26,29)(H,28,30)/t18-,19+/s2
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11n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US10004738 (2018)

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


(Homo sapiens (Human))
BDBM365579
PNG
(US9868738, Example 15)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C20H15ClN6OS/c1-20(7-15-13(18(22)26-20)8-23-9-24-15)17-14(21)6-16(29-17)11-3-2-4-12(5-11)19-27-25-10-28-19/h2-6,8-10H,7H2,1H3,(H2,22,26)/t20-/s2
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11.1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM234450
PNG
(US10004738, 3 | US9353084, 3)
Show SMILES C[C@]1(F)CC(F)(F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C19H17ClF4N4O/c1-17(22)9-19(23,24)18(2,28-16(17)25)12-7-11(4-5-13(12)21)27-15(29)14-6-3-10(20)8-26-14/h3-8H,9H2,1-2H3,(H2,25,28)(H,27,29)/t17-,18+/s2
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12n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US10004738 (2018)

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


(Homo sapiens (Human))
BDBM365612
PNG
(US9868738, Example 48)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C23H20F2N6O/c1-23(9-19-15(20(26)31-23)11-28-21(30-19)12-2-3-12)16-8-14(5-6-17(16)25)29-22(32)18-7-4-13(24)10-27-18/h4-8,10-12H,2-3,9H2,1H3,(H2,26,31)(H,29,32)/t23-/s2
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13.1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM234491
PNG
(US10004738, 45 | US9353084, 45)
Show SMILES C[C@]1(F)CC(F)(F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1/C20H18F6N4O2/c1-18(24)9-20(25,26)19(2,30-16(18)27)12-7-10(3-5-13(12)21)29-15(31)14-6-4-11(8-28-14)32-17(22)23/h3-8,17H,9H2,1-2H3,(H2,27,30)(H,29,31)/t18-,19+/s2
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14n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US10004738 (2018)

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


(Homo sapiens (Human))
BDBM234492
PNG
(US10004738, 46 | US9353084, 46)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c(F)c1
Show InChI InChI=1/C20H19F5N4O2/c1-18(23)9-20(24,25)19(2,29-17(18)26)12-6-10(4-5-13(12)21)28-16(30)15-14(22)7-11(31-3)8-27-15/h4-8H,9H2,1-3H3,(H2,26,29)(H,28,30)/t18-,19+/s2
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14n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US10004738 (2018)

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


(Homo sapiens (Human))
BDBM370654
PNG
(US10238743, Example 29)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)S1(=O)=O
Show InChI InChI=1/C21H22F3N5O4S/c1-20-15-10-13(27-18(30)16-9-8-14(11-26-16)33-21(22,23)24)7-6-12(15)4-3-5-17(20)34(31,32)29(2)19(25)28-20/h6-11,17H,3-5H2,1-2H3,(H2,25,28)(H,27,30)/t17-,20+/s2
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TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM234464
PNG
(US10004738, 48 | US9353084, 17)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)CC1(F)F
Show InChI InChI=1/C20H20F4N4O2/c1-18(22)10-20(23,24)19(2,28-17(18)25)13-8-11(4-6-14(13)21)27-16(29)15-7-5-12(30-3)9-26-15/h4-9H,10H2,1-3H3,(H2,25,28)(H,27,29)/t18-,19+/s2
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14n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US10004738 (2018)

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


(Homo sapiens (Human))
BDBM365611
PNG
(US9868738, Example 47)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cc2nc(C)ncc2C(=N)N1
Show InChI InChI=1/C22H21FN6O2/c1-12-25-11-15-19(27-12)9-22(2,29-20(15)24)16-8-13(4-6-17(16)23)28-21(30)18-7-5-14(31-3)10-26-18/h4-8,10-11H,9H2,1-3H3,(H2,24,29)(H,28,30)/t22-/s2
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15.4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM402420
PNG
(US10329291, Example 11)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@]23CCC[C@H]2S(=O)(=O)N(C)C(=N)N3)c(C)c1
Show InChI InChI=1S/C21H24FN5O4S/c1-12-9-14(31-3)11-24-18(12)19(28)25-13-6-7-16(22)15(10-13)21-8-4-5-17(21)32(29,30)27(2)20(23)26-21/h6-7,9-11,17H,4-5,8H2,1-3H3,(H2,23,26)(H,25,28)/t17-,21-/m1/s1
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16n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM402424
PNG
(US10329291, Example 15)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]12CCC[C@H]1S(=O)(=O)N(C)C(=N)N2
Show InChI InChI=1S/C20H22FN5O4S/c1-26-19(22)25-20(9-3-4-17(20)31(26,28)29)14-10-12(5-7-15(14)21)24-18(27)16-8-6-13(30-2)11-23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20-/m1/s1
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Assay Description
The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...


US Patent US10329291 (2019)

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


(Homo sapiens (Human))
BDBM365581
PNG
(US9868738, Example 17)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1/C20H14ClFN6OS/c1-20(6-15-13(18(23)27-20)7-24-8-25-15)17-14(21)5-16(30-17)10-2-11(4-12(22)3-10)19-28-26-9-29-19/h2-5,7-9H,6H2,1H3,(H2,23,27)/t20-/s2
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16.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365592
PNG
(US9868738, Example 28)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1/C21H16ClFN6OS/c1-10-25-8-14-16(27-10)7-21(2,28-19(14)24)18-15(22)6-17(31-18)11-3-12(5-13(23)4-11)20-29-26-9-30-20/h3-6,8-9H,7H2,1-2H3,(H2,24,28)/t21-/s2
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16.6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365608
PNG
(US9868738, Example 44)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C21H18F2N6O/c1-11-25-10-14-18(27-11)8-21(2,29-19(14)24)15-7-13(4-5-16(15)23)28-20(30)17-6-3-12(22)9-26-17/h3-7,9-10H,8H2,1-2H3,(H2,24,29)(H,28,30)/t21-/s2
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16.8n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP ...


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM370659
PNG
(US10238743, Example 34)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc2CCC[C@H]3[C@](C)(NC(=N)N(C)S3(=O)=O)c2c1
Show InChI InChI=1/C20H24N6O4S/c1-20-14-9-13(24-18(27)15-10-23-17(30-3)11-22-15)8-7-12(14)5-4-6-16(20)31(28,29)26(2)19(21)25-20/h7-11,16H,4-6H2,1-3H3,(H2,21,25)(H,24,27)/t16-,20+/s2
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17n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM234452
PNG
(US10004738, 5 | US9353084, 5)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)CC1(F)F
Show InChI InChI=1/C19H19F4N5O2/c1-17(21)9-19(22,23)18(2,28-16(17)24)11-6-10(4-5-12(11)20)27-15(29)13-7-26-14(30-3)8-25-13/h4-8H,9H2,1-3H3,(H2,24,28)(H,27,29)/t17-,18+/s2
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18n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US10004738 (2018)

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


(Homo sapiens (Human))
BDBM370641
PNG
(US10238743, Example 17)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccc(C)cn4)cc23)S1(=O)=O
Show InChI InChI=1/C20H23N5O4S/c1-12-4-6-15(22-11-12)18(26)23-13-5-7-16-14(10-13)20(2)17(8-9-29-16)30(27,28)25(3)19(21)24-20/h4-7,10-11,17H,8-9H2,1-3H3,(H2,21,24)(H,23,26)/t17-,20+/s2
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18n/an/an/an/an/an/an/an/a



TBA

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

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


(Homo sapiens (Human))
BDBM370650
PNG
(US10238743, Example 26)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ncc(F)cc4F)cc23)S1(=O)=O
Show InChI InChI=1/C20H21F2N5O3S/c1-20-14-9-13(25-18(28)17-15(22)8-12(21)10-24-17)7-6-11(14)4-3-5-16(20)31(29,30)27(2)19(23)26-20/h6-10,16H,3-5H2,1-2H3,(H2,23,26)(H,25,28)/t16-,20+/s2
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TBA

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Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US10238743 (2019)

More data for this
Ligand-Target Pair
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