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Patent code US9580396

Compile Data Set for Download or QSAR
Found 112 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 2


(Homo sapiens (Human))
BDBM291160
PNG
(US9580396, Example 5w)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H20F2N6O3S/c1-25-17(21)23-18(10-30(25,28)29)7-2-3-11-4-5-12(9-13(11)18)22-15(27)14-6-8-26(24-14)16(19)20/h4-6,8-9,16H,2-3,7,10H2,1H3,(H2,21,23)(H,22,27)/t18-/m0/s1
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3n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291124
PNG
(US9580396, Example 2p)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H18F2N6O4S/c1-24-16(20)22-17(9-30(24,27)28)5-7-29-13-3-2-10(8-11(13)17)21-14(26)12-4-6-25(23-12)15(18)19/h2-4,6,8,15H,5,7,9H2,1H3,(H2,20,22)(H,21,26)/t17-/m0/s1
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3n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291148
PNG
(US9580396, Example 5k)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(10-30(26,28)29)6-2-3-11-4-5-13(8-14(11)19)24-17(27)16-15(21)7-12(20)9-23-16/h4-5,7-9H,2-3,6,10H2,1H3,(H2,22,25)(H,24,27)/t19-/m0/s1
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8n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291154
PNG
(US9580396, Example 5q)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O3S/c1-13-8-14(10-22)11-24-18(13)19(28)25-16-6-5-15-4-3-7-21(17(15)9-16)12-31(29,30)27(2)20(23)26-21/h5-6,8-9,11H,3-4,7,12H2,1-2H3,(H2,23,26)(H,25,28)/t21-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291113
PNG
(US9580396, Example 2e)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H17ClFN5O4S/c1-25-17(21)24-18(9-30(25,27)28)4-5-29-14-3-2-11(7-12(14)18)23-16(26)15-13(20)6-10(19)8-22-15/h2-3,6-8H,4-5,9H2,1H3,(H2,21,24)(H,23,26)/t18-/m0/s1
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9n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291149
PNG
(US9580396, Example 5l)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O4S/c1-3-9-31-18-12-23-17(11-24-18)19(28)25-15-7-6-14-5-4-8-21(16(14)10-15)13-32(29,30)27(2)20(22)26-21/h1,6-7,10-12H,4-5,8-9,13H2,2H3,(H2,22,26)(H,25,28)/t21-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291145
PNG
(US9580396, Example 5h)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4coc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H21N5O4S/c1-11-20-15(9-27-11)16(24)21-13-6-5-12-4-3-7-18(14(12)8-13)10-28(25,26)23(2)17(19)22-18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H2,19,22)(H,21,24)/t18-/m0/s1
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11n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291114
PNG
(US9580396, Example 2f)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O5S/c1-3-7-31-17-11-22-15(10-23-17)18(27)24-13-4-5-16-14(9-13)20(6-8-30-16)12-32(28,29)26(2)19(21)25-20/h1,4-5,9-11H,6-8,12H2,2H3,(H2,21,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291134
PNG
(US9580396, Example 4a)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20ClN5O3S/c1-25-18(21)24-19(11-29(25,27)28)8-2-3-12-4-6-14(9-15(12)19)23-17(26)16-7-5-13(20)10-22-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291119
PNG
(US9580396, Example 2k)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O4S/c1-12-7-13(9-21)10-23-17(12)18(27)24-14-3-4-16-15(8-14)20(5-6-30-16)11-31(28,29)26(2)19(22)25-20/h3-4,7-8,10H,5-6,11H2,1-2H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291143
PNG
(US9580396, Example 5f)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4noc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H20N6O4S/c1-10-19-14(22-27-10)15(24)20-12-6-5-11-4-3-7-17(13(11)8-12)9-28(25,26)23(2)16(18)21-17/h5-6,8H,3-4,7,9H2,1-2H3,(H2,18,21)(H,20,24)/t17-/m0/s1
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16n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291152
PNG
(US9580396, Example 5o)
Show SMILES COc1cnc(C(=O)Nc2ccc3CCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)c1
Show InChI InChI=1S/C21H25N5O4S/c1-13-9-16(30-3)11-23-18(13)19(27)24-15-7-6-14-5-4-8-21(17(14)10-15)12-31(28,29)26(2)20(22)25-21/h6-7,9-11H,4-5,8,12H2,1-3H3,(H2,22,25)(H,24,27)/t21-/m0/s1
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17n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM290697
PNG
(US9580396, Example 1a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18ClN5O4S/c1-24-17(20)23-18(10-29(24,26)27)6-7-28-15-5-3-12(8-13(15)18)22-16(25)14-4-2-11(19)9-21-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291154
PNG
(US9580396, Example 5q)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O3S/c1-13-8-14(10-22)11-24-18(13)19(28)25-16-6-5-15-4-3-7-21(17(15)9-16)12-31(29,30)27(2)20(23)26-21/h5-6,8-9,11H,3-4,7,12H2,1-2H3,(H2,23,26)(H,25,28)/t21-/m0/s1
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17n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291146
PNG
(US9580396, Example 5i)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O3S/c1-26-19(22)25-20(12-30(26,28)29)8-2-3-14-5-6-15(9-16(14)20)24-18(27)17-7-4-13(10-21)11-23-17/h4-7,9,11H,2-3,8,12H2,1H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291160
PNG
(US9580396, Example 5w)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H20F2N6O3S/c1-25-17(21)23-18(10-30(25,28)29)7-2-3-11-4-5-12(9-13(11)18)22-15(27)14-6-8-26(24-14)16(19)20/h4-6,8-9,16H,2-3,7,10H2,1H3,(H2,21,23)(H,22,27)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291110
PNG
(US9580396, Example 2b)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4coc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H19N5O5S/c1-10-19-13(8-27-10)15(23)20-11-3-4-14-12(7-11)17(5-6-26-14)9-28(24,25)22(2)16(18)21-17/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,21)(H,20,23)/t17-/m0/s1
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20n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291124
PNG
(US9580396, Example 2p)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H18F2N6O4S/c1-24-16(20)22-17(9-30(24,27)28)5-7-29-13-3-2-10(8-11(13)17)21-14(26)12-4-6-25(23-12)15(18)19/h2-4,6,8,15H,5,7,9H2,1H3,(H2,20,22)(H,21,26)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291111
PNG
(US9580396, Example 2c)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(cn4)[N+]#[C-])cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18N6O4S/c1-21-13-3-5-15(22-10-13)17(26)23-12-4-6-16-14(9-12)19(7-8-29-16)11-30(27,28)25(2)18(20)24-19/h3-6,9-10H,7-8,11H2,2H3,(H2,20,24)(H,23,26)/t19-/m0/s1
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26n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291119
PNG
(US9580396, Example 2k)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O4S/c1-12-7-13(9-21)10-23-17(12)18(27)24-14-3-4-16-15(8-14)20(5-6-30-16)11-31(28,29)26(2)19(22)25-20/h3-4,7-8,10H,5-6,11H2,1-2H3,(H2,22,25)(H,24,27)/t20-/m0/s1
UniProtKB/SwissProt

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26n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291139
PNG
(US9580396, Example 5b)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20FN5O3S/c1-25-18(21)24-19(11-29(25,27)28)8-2-3-12-4-6-14(9-15(12)19)23-17(26)16-7-5-13(20)10-22-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
UniProtKB/SwissProt

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28n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291117
PNG
(US9580396, Example 2i)
Show SMILES COc1cnc(C(=O)Nc2ccc3OCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)c1
Show InChI InChI=1S/C20H23N5O5S/c1-12-8-14(29-3)10-22-17(12)18(26)23-13-4-5-16-15(9-13)20(6-7-30-16)11-31(27,28)25(2)19(21)24-20/h4-5,8-10H,6-7,11H2,1-3H3,(H2,21,24)(H,23,26)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291125
PNG
(US9580396, Example 2q)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4noc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C16H18N6O5S/c1-9-18-13(21-27-9)14(23)19-10-3-4-12-11(7-10)16(5-6-26-12)8-28(24,25)22(2)15(17)20-16/h3-4,7H,5-6,8H2,1-2H3,(H2,17,20)(H,19,23)/t16-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291128
PNG
(US9580396, Example 2t)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18FN5O4S/c1-24-17(20)23-18(10-29(24,26)27)6-7-28-15-5-3-12(8-13(15)18)22-16(25)14-4-2-11(19)9-21-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291144
PNG
(US9580396, Example 5g)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H22FN5O4S/c1-26-19(22)25-20(11-31(26,28)29)8-2-3-13-4-5-14(9-16(13)20)24-18(27)17-7-6-15(10-23-17)30-12-21/h4-7,9-10H,2-3,8,11-12H2,1H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291116
PNG
(US9580396, Example 2h)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H21N5O5S/c1-3-9-30-15-5-6-17(23-12-15)19(27)24-14-4-7-18-16(11-14)21(8-10-31-18)13-32(28,29)26(2)20(22)25-21/h1,4-7,11-12H,8-10,13H2,2H3,(H2,22,25)(H,24,27)/t21-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291151
PNG
(US9580396, Example 5n)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C22H23N5O4S/c1-3-11-31-17-8-9-19(24-13-17)20(28)25-16-7-6-15-5-4-10-22(18(15)12-16)14-32(29,30)27(2)21(23)26-22/h1,6-9,12-13H,4-5,10-11,14H2,2H3,(H2,23,26)(H,25,28)/t22-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291129
PNG
(US9580396, Example 2u)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F2N5O5S/c1-26-18(22)25-19(10-32(26,28)29)6-7-30-15-5-2-11(8-13(15)19)24-16(27)14-4-3-12(9-23-14)31-17(20)21/h2-5,8-9,17H,6-7,10H2,1H3,(H2,22,25)(H,24,27)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291146
PNG
(US9580396, Example 5i)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O3S/c1-26-19(22)25-20(12-30(26,28)29)8-2-3-14-5-6-15(9-16(14)20)24-18(27)17-7-4-13(10-21)11-23-17/h4-7,9,11H,2-3,8,12H2,1H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291127
PNG
(US9580396, Example 2s)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnsn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C15H16N6O4S2/c1-21-14(16)19-15(8-27(21,23)24)4-5-25-12-3-2-9(6-10(12)15)18-13(22)11-7-17-26-20-11/h2-3,6-7H,4-5,8H2,1H3,(H2,16,19)(H,18,22)/t15-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291113
PNG
(US9580396, Example 2e)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H17ClFN5O4S/c1-25-17(21)24-18(9-30(25,27)28)4-5-29-14-3-2-11(7-12(14)18)23-16(26)15-13(20)6-10(19)8-22-15/h2-3,6-8H,4-5,9H2,1H3,(H2,21,24)(H,23,26)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291111
PNG
(US9580396, Example 2c)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(cn4)[N+]#[C-])cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18N6O4S/c1-21-13-3-5-15(22-10-13)17(26)23-12-4-6-16-14(9-12)19(7-8-29-16)11-30(27,28)25(2)18(20)24-19/h3-6,9-10H,7-8,11H2,2H3,(H2,20,24)(H,23,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291130
PNG
(US9580396, Example 2v)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18F3N5O5S/c1-27-17(23)26-18(10-33(27,29)30)6-7-31-15-5-2-11(8-13(15)18)25-16(28)14-4-3-12(9-24-14)32-19(20,21)22/h2-5,8-9H,6-7,10H2,1H3,(H2,23,26)(H,25,28)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291148
PNG
(US9580396, Example 5k)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(10-30(26,28)29)6-2-3-11-4-5-13(8-14(11)19)24-17(27)16-15(21)7-12(20)9-23-16/h4-5,7-9H,2-3,6,10H2,1H3,(H2,22,25)(H,24,27)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291159
PNG
(US9580396, Example 5v)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20F3N5O3S/c1-28-18(24)27-19(11-32(28,30)31)8-2-3-12-4-6-14(9-15(12)19)26-17(29)16-7-5-13(10-25-16)20(21,22)23/h4-7,9-10H,2-3,8,11H2,1H3,(H2,24,27)(H,26,29)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291141
PNG
(US9580396, Example 5d)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20F3N5O4S/c1-28-18(24)27-19(11-33(28,30)31)8-2-3-12-4-5-13(9-15(12)19)26-17(29)16-7-6-14(10-25-16)32-20(21,22)23/h4-7,9-10H,2-3,8,11H2,1H3,(H2,24,27)(H,26,29)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291157
PNG
(US9580396, Example 5t)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnsn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C16H18N6O3S2/c1-22-15(17)20-16(9-27(22,24)25)6-2-3-10-4-5-11(7-12(10)16)19-14(23)13-8-18-26-21-13/h4-5,7-8H,2-3,6,9H2,1H3,(H2,17,20)(H,19,23)/t16-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291134
PNG
(US9580396, Example 4a)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20ClN5O3S/c1-25-18(21)24-19(11-29(25,27)28)8-2-3-12-4-6-14(9-15(12)19)23-17(26)16-7-5-13(20)10-22-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291132
PNG
(US9580396, Example 3a)
Show SMILES CN1C(=N)N[C@@]2(COCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18ClN5O4S/c1-24-17(20)23-18(10-29(24,26)27)9-28-8-11-2-4-13(6-14(11)18)22-16(25)15-5-3-12(19)7-21-15/h2-7H,8-10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291140
PNG
(US9580396, Example 5c)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H21F2N5O4S/c1-27-19(23)26-20(11-32(27,29)30)8-2-3-12-4-5-13(9-15(12)20)25-17(28)16-7-6-14(10-24-16)31-18(21)22/h4-7,9-10,18H,2-3,8,11H2,1H3,(H2,23,26)(H,25,28)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291109
PNG
(US9580396, Example 2a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20FN5O5S/c1-25-18(21)24-19(10-31(25,27)28)6-7-29-16-5-2-12(8-14(16)19)23-17(26)15-4-3-13(9-22-15)30-11-20/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291135
PNG
(US9580396, Example 4b)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc2CCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C20H23N5O4S/c1-25-19(21)24-20(12-30(25,27)28)9-3-4-13-5-6-14(10-16(13)20)23-18(26)17-8-7-15(29-2)11-22-17/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,21,24)(H,23,26)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291115
PNG
(US9580396, Example 2g)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F3N6O5S/c1-28-17(23)27-18(10-34(28,30)31)4-5-32-14-3-2-11(6-12(14)18)26-16(29)13-7-25-15(8-24-13)33-9-19(20,21)22/h2-3,6-8H,4-5,9-10H2,1H3,(H2,23,27)(H,26,29)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM290697
PNG
(US9580396, Example 1a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18ClN5O4S/c1-24-17(20)23-18(10-29(24,26)27)6-7-28-15-5-3-12(8-13(15)18)22-16(25)14-4-2-11(19)9-21-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291150
PNG
(US9580396, Example 5m)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H21F3N6O4S/c1-29-18(24)28-19(11-34(29,31)32)6-2-3-12-4-5-13(7-14(12)19)27-17(30)15-8-26-16(9-25-15)33-10-20(21,22)23/h4-5,7-9H,2-3,6,10-11H2,1H3,(H2,24,28)(H,27,30)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291123
PNG
(US9580396, Example 2o)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18F3N5O4S/c1-27-17(23)26-18(10-32(27,29)30)6-7-31-15-5-3-12(8-13(15)18)25-16(28)14-4-2-11(9-24-14)19(20,21)22/h2-5,8-9H,6-7,10H2,1H3,(H2,23,26)(H,25,28)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291149
PNG
(US9580396, Example 5l)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O4S/c1-3-9-31-18-12-23-17(11-24-18)19(28)25-15-7-6-14-5-4-8-21(16(14)10-15)13-32(29,30)27(2)20(22)26-21/h1,6-7,10-12H,4-5,8-9,13H2,2H3,(H2,22,26)(H,25,28)/t21-/m0/s1
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77n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291144
PNG
(US9580396, Example 5g)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H22FN5O4S/c1-26-19(22)25-20(11-31(26,28)29)8-2-3-13-4-5-14(9-16(13)20)24-18(27)17-7-6-15(10-23-17)30-12-21/h4-7,9-10H,2-3,8,11-12H2,1H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291109
PNG
(US9580396, Example 2a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20FN5O5S/c1-25-18(21)24-19(10-31(25,27)28)6-7-29-16-5-2-12(8-14(16)19)23-17(26)15-4-3-13(9-22-15)30-11-20/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291145
PNG
(US9580396, Example 5h)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4coc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H21N5O4S/c1-11-20-15(9-27-11)16(24)21-13-6-5-12-4-3-7-18(14(12)8-13)10-28(25,26)23(2)17(19)22-18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H2,19,22)(H,21,24)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291152
PNG
(US9580396, Example 5o)
Show SMILES COc1cnc(C(=O)Nc2ccc3CCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)c1
Show InChI InChI=1S/C21H25N5O4S/c1-13-9-16(30-3)11-23-18(13)19(27)24-15-7-6-14-5-4-8-21(17(14)10-15)12-31(28,29)26(2)20(22)25-21/h6-7,9-11H,4-5,8,12H2,1-3H3,(H2,22,25)(H,24,27)/t21-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291153
PNG
(US9580396, Example 5p)
Show SMILES COc1cnc(C(=O)Nc2ccc3CCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)n1
Show InChI InChI=1S/C20H24N6O4S/c1-12-17(22-10-16(23-12)30-3)18(27)24-14-7-6-13-5-4-8-20(15(13)9-14)11-31(28,29)26(2)19(21)25-20/h6-7,9-10H,4-5,8,11H2,1-3H3,(H2,21,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291140
PNG
(US9580396, Example 5c)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H21F2N5O4S/c1-27-19(23)26-20(11-32(27,29)30)8-2-3-12-4-5-13(9-15(12)20)25-17(28)16-7-6-14(10-24-16)31-18(21)22/h4-7,9-10,18H,2-3,8,11H2,1H3,(H2,23,26)(H,25,28)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291106
PNG
(US9580396, Example 1b)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc2OCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C19H21N5O5S/c1-24-18(20)23-19(11-30(24,26)27)7-8-29-16-6-3-12(9-14(16)19)22-17(25)15-5-4-13(28-2)10-21-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,23)(H,22,25)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291114
PNG
(US9580396, Example 2f)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O5S/c1-3-7-31-17-11-22-15(10-23-17)18(27)24-13-4-5-16-14(9-13)20(6-8-30-16)12-32(28,29)26(2)19(21)25-20/h1,4-5,9-11H,6-8,12H2,2H3,(H2,21,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291110
PNG
(US9580396, Example 2b)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4coc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H19N5O5S/c1-10-19-13(8-27-10)15(23)20-11-3-4-14-12(7-11)17(5-6-26-14)9-28(24,25)22(2)16(18)21-17/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,21)(H,20,23)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291155
PNG
(US9580396, Example 5r)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc2CCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C19H22N6O4S/c1-25-18(20)24-19(11-30(25,27)28)7-3-4-12-5-6-13(8-14(12)19)23-17(26)15-9-22-16(29-2)10-21-15/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,20,24)(H,23,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291118
PNG
(US9580396, Example 2j)
Show SMILES COc1cnc(C(=O)Nc2ccc3OCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)n1
Show InChI InChI=1S/C19H22N6O5S/c1-11-16(21-9-15(22-11)29-3)17(26)23-12-4-5-14-13(8-12)19(6-7-30-14)10-31(27,28)25(2)18(20)24-19/h4-5,8-9H,6-7,10H2,1-3H3,(H2,20,24)(H,23,26)/t19-/m0/s1
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160n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291129
PNG
(US9580396, Example 2u)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F2N5O5S/c1-26-18(22)25-19(10-32(26,28)29)6-7-30-15-5-2-11(8-13(15)19)24-16(27)14-4-3-12(9-23-14)31-17(20)21/h2-5,8-9,17H,6-7,10H2,1H3,(H2,22,25)(H,24,27)/t19-/m0/s1
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166n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291117
PNG
(US9580396, Example 2i)
Show SMILES COc1cnc(C(=O)Nc2ccc3OCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)c1
Show InChI InChI=1S/C20H23N5O5S/c1-12-8-14(29-3)10-22-17(12)18(26)23-13-4-5-16-15(9-13)20(6-7-30-16)11-31(27,28)25(2)19(21)24-20/h4-5,8-10H,6-7,11H2,1-3H3,(H2,21,24)(H,23,26)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291159
PNG
(US9580396, Example 5v)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20F3N5O3S/c1-28-18(24)27-19(11-32(28,30)31)8-2-3-12-4-6-14(9-15(12)19)26-17(29)16-7-5-13(10-25-16)20(21,22)23/h4-7,9-10H,2-3,8,11H2,1H3,(H2,24,27)(H,26,29)/t19-/m0/s1
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171n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291155
PNG
(US9580396, Example 5r)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc2CCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C19H22N6O4S/c1-25-18(20)24-19(11-30(25,27)28)7-3-4-12-5-6-13(8-14(12)19)23-17(26)15-9-22-16(29-2)10-21-15/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,20,24)(H,23,26)/t19-/m0/s1
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177n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291139
PNG
(US9580396, Example 5b)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20FN5O3S/c1-25-18(21)24-19(11-29(25,27)28)8-2-3-12-4-6-14(9-15(12)19)23-17(26)16-7-5-13(20)10-22-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291128
PNG
(US9580396, Example 2t)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18FN5O4S/c1-24-17(20)23-18(10-29(24,26)27)6-7-28-15-5-3-12(8-13(15)18)22-16(25)14-4-2-11(19)9-21-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291120
PNG
(US9580396, Example 2l)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc2OCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C18H20N6O5S/c1-24-17(19)23-18(10-30(24,26)27)5-6-29-14-4-3-11(7-12(14)18)22-16(25)13-8-21-15(28-2)9-20-13/h3-4,7-9H,5-6,10H2,1-2H3,(H2,19,23)(H,22,25)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291141
PNG
(US9580396, Example 5d)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20F3N5O4S/c1-28-18(24)27-19(11-33(28,30)31)8-2-3-12-4-5-13(9-15(12)19)26-17(29)16-7-6-14(10-25-16)32-20(21,22)23/h4-7,9-10H,2-3,8,11H2,1H3,(H2,24,27)(H,26,29)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291151
PNG
(US9580396, Example 5n)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C22H23N5O4S/c1-3-11-31-17-8-9-19(24-13-17)20(28)25-16-7-6-15-5-4-10-22(18(15)12-16)14-32(29,30)27(2)21(23)26-22/h1,6-9,12-13H,4-5,10-11,14H2,2H3,(H2,23,26)(H,25,28)/t22-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291153
PNG
(US9580396, Example 5p)
Show SMILES COc1cnc(C(=O)Nc2ccc3CCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)n1
Show InChI InChI=1S/C20H24N6O4S/c1-12-17(22-10-16(23-12)30-3)18(27)24-14-7-6-13-5-4-8-20(15(13)9-14)11-31(28,29)26(2)19(21)25-20/h6-7,9-10H,4-5,8,11H2,1-3H3,(H2,21,25)(H,24,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291135
PNG
(US9580396, Example 4b)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc2CCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C20H23N5O4S/c1-25-19(21)24-20(12-30(25,27)28)9-3-4-13-5-6-14(10-16(13)20)23-18(26)17-8-7-15(29-2)11-22-17/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,21,24)(H,23,26)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291131
PNG
(US9580396, Example 2w)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H21FN6O5S/c1-26-18(21)25-19(11-32(26,28)29)4-6-30-15-3-2-12(8-13(15)19)24-17(27)14-9-23-16(10-22-14)31-7-5-20/h2-3,8-10H,4-7,11H2,1H3,(H2,21,25)(H,24,27)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291106
PNG
(US9580396, Example 1b)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc2OCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C19H21N5O5S/c1-24-18(20)23-19(11-30(24,26)27)7-8-29-16-6-3-12(9-14(16)19)22-17(25)15-5-4-13(28-2)10-21-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,23)(H,22,25)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291127
PNG
(US9580396, Example 2s)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnsn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C15H16N6O4S2/c1-21-14(16)19-15(8-27(21,23)24)4-5-25-12-3-2-9(6-10(12)15)18-13(22)11-7-17-26-20-11/h2-3,6-7H,4-5,8H2,1H3,(H2,16,19)(H,18,22)/t15-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291156
PNG
(US9580396, Example 5s)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F3N6O3S/c1-28-17(23)27-18(10-32(28,30)31)6-2-3-11-4-5-12(7-13(11)18)26-16(29)14-8-25-15(9-24-14)19(20,21)22/h4-5,7-9H,2-3,6,10H2,1H3,(H2,23,27)(H,26,29)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291120
PNG
(US9580396, Example 2l)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc2OCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C18H20N6O5S/c1-24-17(19)23-18(10-30(24,26)27)5-6-29-14-4-3-11(7-12(14)18)22-16(25)13-8-21-15(28-2)9-20-13/h3-4,7-9H,5-6,10H2,1-2H3,(H2,19,23)(H,22,25)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291142
PNG
(US9580396, Example 5e)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H23FN6O4S/c1-27-19(22)26-20(12-32(27,29)30)6-2-3-13-4-5-14(9-15(13)20)25-18(28)16-10-24-17(11-23-16)31-8-7-21/h4-5,9-11H,2-3,6-8,12H2,1H3,(H2,22,26)(H,25,28)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291136
PNG
(US9580396, Example 4c)
Show SMILES COCC(=O)Nc1ccc2CCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C16H22N4O4S/c1-20-15(17)19-16(10-25(20,22)23)7-3-4-11-5-6-12(8-13(11)16)18-14(21)9-24-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,17,19)(H,18,21)/t16-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291130
PNG
(US9580396, Example 2v)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18F3N5O5S/c1-27-17(23)26-18(10-33(27,29)30)6-7-31-15-5-2-11(8-13(15)18)25-16(28)14-4-3-12(9-24-14)32-19(20,21)22/h2-5,8-9H,6-7,10H2,1H3,(H2,23,26)(H,25,28)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291157
PNG
(US9580396, Example 5t)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnsn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C16H18N6O3S2/c1-22-15(17)20-16(9-27(22,24)25)6-2-3-10-4-5-11(7-12(10)16)19-14(23)13-8-18-26-21-13/h4-5,7-8H,2-3,6,9H2,1H3,(H2,17,20)(H,19,23)/t16-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291132
PNG
(US9580396, Example 3a)
Show SMILES CN1C(=N)N[C@@]2(COCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18ClN5O4S/c1-24-17(20)23-18(10-29(24,26)27)9-28-8-11-2-4-13(6-14(11)18)22-16(25)15-5-3-12(19)7-21-15/h2-7H,8-10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291123
PNG
(US9580396, Example 2o)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18F3N5O4S/c1-27-17(23)26-18(10-32(27,29)30)6-7-31-15-5-3-12(8-13(15)18)25-16(28)14-4-2-11(9-24-14)19(20,21)22/h2-5,8-9H,6-7,10H2,1H3,(H2,23,26)(H,25,28)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291118
PNG
(US9580396, Example 2j)
Show SMILES COc1cnc(C(=O)Nc2ccc3OCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)n1
Show InChI InChI=1S/C19H22N6O5S/c1-11-16(21-9-15(22-11)29-3)17(26)23-12-4-5-14-13(8-12)19(6-7-30-14)10-31(27,28)25(2)18(20)24-19/h4-5,8-9H,6-7,10H2,1-3H3,(H2,20,24)(H,23,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291121
PNG
(US9580396, Example 2m)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H17F3N6O4S/c1-27-16(22)26-17(9-32(27,29)30)4-5-31-13-3-2-10(6-11(13)17)25-15(28)12-7-24-14(8-23-12)18(19,20)21/h2-3,6-8H,4-5,9H2,1H3,(H2,22,26)(H,25,28)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291116
PNG
(US9580396, Example 2h)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H21N5O5S/c1-3-9-30-15-5-6-17(23-12-15)19(27)24-14-4-7-18-16(11-14)21(8-10-31-18)13-32(28,29)26(2)20(22)25-21/h1,4-7,11-12H,8-10,13H2,2H3,(H2,22,25)(H,24,27)/t21-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291143
PNG
(US9580396, Example 5f)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4noc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H20N6O4S/c1-10-19-14(22-27-10)15(24)20-12-6-5-11-4-3-7-17(13(11)8-12)9-28(25,26)23(2)16(18)21-17/h5-6,8H,3-4,7,9H2,1-2H3,(H2,18,21)(H,20,24)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291122
PNG
(US9580396, Example 2n)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cc5ccccn5n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O4S/c1-25-19(21)23-20(12-31(25,28)29)7-9-30-17-6-5-13(10-15(17)20)22-18(27)16-11-14-4-2-3-8-26(14)24-16/h2-6,8,10-11H,7,9,12H2,1H3,(H2,21,23)(H,22,27)/t20-/m0/s1
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337n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291107
PNG
(US9580396, Example 1c)
Show SMILES COCC(=O)Nc1ccc2OCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C15H20N4O5S/c1-19-14(16)18-15(9-25(19,21)22)5-6-24-12-4-3-10(7-11(12)15)17-13(20)8-23-2/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,18)(H,17,20)/t15-/m0/s1
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341n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291133
PNG
(US9580396, Example 3b)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc2COC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C19H21N5O5S/c1-24-18(20)23-19(11-30(24,26)27)10-29-9-12-3-4-13(7-15(12)19)22-17(25)16-6-5-14(28-2)8-21-16/h3-8H,9-11H2,1-2H3,(H2,20,23)(H,22,25)/t19-/m0/s1
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354n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291125
PNG
(US9580396, Example 2q)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4noc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C16H18N6O5S/c1-9-18-13(21-27-9)14(23)19-10-3-4-12-11(7-10)16(5-6-26-12)8-28(24,25)22(2)15(17)20-16/h3-4,7H,5-6,8H2,1-2H3,(H2,17,20)(H,19,23)/t16-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291158
PNG
(US9580396, Example 5u)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cc5ccccn5n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O3S/c1-26-20(22)24-21(13-31(26,29)30)9-4-5-14-7-8-15(11-17(14)21)23-19(28)18-12-16-6-2-3-10-27(16)25-18/h2-3,6-8,10-12H,4-5,9,13H2,1H3,(H2,22,24)(H,23,28)/t21-/m0/s1
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385n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291147
PNG
(US9580396, Example 5j)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F3N6O3S/c1-28-17(23)27-18(10-32(28,30)31)6-2-3-11-4-5-13(7-14(11)18)26-16(29)15-24-8-12(9-25-15)19(20,21)22/h4-5,7-9H,2-3,6,10H2,1H3,(H2,23,27)(H,26,29)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291147
PNG
(US9580396, Example 5j)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F3N6O3S/c1-28-17(23)27-18(10-32(28,30)31)6-2-3-11-4-5-13(7-14(11)18)26-16(29)15-24-8-12(9-25-15)19(20,21)22/h4-5,7-9H,2-3,6,10H2,1H3,(H2,23,27)(H,26,29)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291142
PNG
(US9580396, Example 5e)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H23FN6O4S/c1-27-19(22)26-20(12-32(27,29)30)6-2-3-13-4-5-14(9-15(13)20)25-18(28)16-10-24-17(11-23-16)31-8-7-21/h4-5,9-11H,2-3,6-8,12H2,1H3,(H2,22,26)(H,25,28)/t20-/m0/s1
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487n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291150
PNG
(US9580396, Example 5m)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H21F3N6O4S/c1-29-18(24)28-19(11-34(29,31)32)6-2-3-12-4-5-13(7-14(12)19)27-17(30)15-8-26-16(9-25-15)33-10-20(21,22)23/h4-5,7-9H,2-3,6,10-11H2,1H3,(H2,24,28)(H,27,30)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291137
PNG
(US9580396, Example 4d)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C15H18F2N4O3S/c1-21-14(18)20-15(8-25(21,23)24)6-2-3-9-4-5-10(7-11(9)15)19-13(22)12(16)17/h4-5,7,12H,2-3,6,8H2,1H3,(H2,18,20)(H,19,22)/t15-/m0/s1
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515n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291131
PNG
(US9580396, Example 2w)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H21FN6O5S/c1-26-18(21)25-19(11-32(26,28)29)4-6-30-15-3-2-12(8-13(15)19)24-17(27)14-9-23-16(10-22-14)31-7-5-20/h2-3,8-10H,4-7,11H2,1H3,(H2,21,25)(H,24,27)/t19-/m0/s1
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572n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291112
PNG
(US9580396, Example 2d)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H17F3N6O4S/c1-27-16(22)26-17(9-32(27,29)30)4-5-31-13-3-2-11(6-12(13)17)25-15(28)14-23-7-10(8-24-14)18(19,20)21/h2-3,6-8H,4-5,9H2,1H3,(H2,22,26)(H,25,28)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291126
PNG
(US9580396, Example 2r)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cn5cc(ccc5n4)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H19N7O4S/c1-27-20(23)26-21(12-33(27,30)31)6-7-32-17-4-3-14(8-15(17)21)24-19(29)16-11-28-10-13(9-22)2-5-18(28)25-16/h2-5,8,10-11H,6-7,12H2,1H3,(H2,23,26)(H,24,29)/t21-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291138
PNG
(US9580396, Example 5a)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cn5cc(ccc5n4)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C22H21N7O3S/c1-28-21(24)27-22(13-33(28,31)32)8-2-3-15-5-6-16(9-17(15)22)25-20(30)18-12-29-11-14(10-23)4-7-19(29)26-18/h4-7,9,11-12H,2-3,8,13H2,1H3,(H2,24,27)(H,25,30)/t22-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291156
PNG
(US9580396, Example 5s)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F3N6O3S/c1-28-17(23)27-18(10-32(28,30)31)6-2-3-11-4-5-12(7-13(11)18)26-16(29)14-8-25-15(9-24-14)19(20,21)22/h4-5,7-9H,2-3,6,10H2,1H3,(H2,23,27)(H,26,29)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291115
PNG
(US9580396, Example 2g)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F3N6O5S/c1-28-17(23)27-18(10-34(28,30)31)4-5-32-14-3-2-11(6-12(14)18)26-16(29)13-7-25-15(8-24-13)33-9-19(20,21)22/h2-3,6-8H,4-5,9-10H2,1H3,(H2,23,27)(H,26,29)/t18-/m0/s1
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699n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291108
PNG
(US9580396, Example 1d)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C14H16F2N4O4S/c1-20-13(17)19-14(7-25(20,22)23)4-5-24-10-3-2-8(6-9(10)14)18-12(21)11(15)16/h2-3,6,11H,4-5,7H2,1H3,(H2,17,19)(H,18,21)/t14-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291112
PNG
(US9580396, Example 2d)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H17F3N6O4S/c1-27-16(22)26-17(9-32(27,29)30)4-5-31-13-3-2-11(6-12(13)17)25-15(28)14-23-7-10(8-24-14)18(19,20)21/h2-3,6-8H,4-5,9H2,1H3,(H2,22,26)(H,25,28)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291138
PNG
(US9580396, Example 5a)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cn5cc(ccc5n4)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C22H21N7O3S/c1-28-21(24)27-22(13-33(28,31)32)8-2-3-15-5-6-16(9-17(15)22)25-20(30)18-12-29-11-14(10-23)4-7-19(29)26-18/h4-7,9,11-12H,2-3,8,13H2,1H3,(H2,24,27)(H,25,30)/t22-/m0/s1
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1.13E+3n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291121
PNG
(US9580396, Example 2m)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H17F3N6O4S/c1-27-16(22)26-17(9-32(27,29)30)4-5-31-13-3-2-10(6-11(13)17)25-15(28)12-7-24-14(8-23-12)18(19,20)21/h2-3,6-8H,4-5,9H2,1H3,(H2,22,26)(H,25,28)/t17-/m0/s1
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1.15E+3n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291133
PNG
(US9580396, Example 3b)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc2COC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C19H21N5O5S/c1-24-18(20)23-19(11-30(24,26)27)10-29-9-12-3-4-13(7-15(12)19)22-17(25)16-6-5-14(28-2)8-21-16/h3-8H,9-11H2,1-2H3,(H2,20,23)(H,22,25)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291158
PNG
(US9580396, Example 5u)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cc5ccccn5n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O3S/c1-26-20(22)24-21(13-31(26,29)30)9-4-5-14-7-8-15(11-17(14)21)23-19(28)18-12-16-6-2-3-10-27(16)25-18/h2-3,6-8,10-12H,4-5,9,13H2,1H3,(H2,22,24)(H,23,28)/t21-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291122
PNG
(US9580396, Example 2n)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cc5ccccn5n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O4S/c1-25-19(21)23-20(12-31(25,28)29)7-9-30-17-6-5-13(10-15(17)20)22-18(27)16-11-14-4-2-3-8-26(14)24-16/h2-6,8,10-11H,7,9,12H2,1H3,(H2,21,23)(H,22,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291107
PNG
(US9580396, Example 1c)
Show SMILES COCC(=O)Nc1ccc2OCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C15H20N4O5S/c1-19-14(16)18-15(9-25(19,21)22)5-6-24-12-4-3-10(7-11(12)15)17-13(20)8-23-2/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,18)(H,17,20)/t15-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291136
PNG
(US9580396, Example 4c)
Show SMILES COCC(=O)Nc1ccc2CCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C16H22N4O4S/c1-20-15(17)19-16(10-25(20,22)23)7-3-4-11-5-6-12(8-13(11)16)18-14(21)9-24-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,17,19)(H,18,21)/t16-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291108
PNG
(US9580396, Example 1d)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C14H16F2N4O4S/c1-20-13(17)19-14(7-25(20,22)23)4-5-24-10-3-2-8(6-9(10)14)18-12(21)11(15)16/h2-3,6,11H,4-5,7H2,1H3,(H2,17,19)(H,18,21)/t14-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

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


(Homo sapiens (Human))
BDBM291137
PNG
(US9580396, Example 4d)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C15H18F2N4O3S/c1-21-14(18)20-15(8-25(21,23)24)6-2-3-9-4-5-10(7-11(9)15)19-13(22)12(16)17/h4-5,7,12H,2-3,6,8H2,1H3,(H2,18,20)(H,19,22)/t15-/m0/s1
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Merck Sharp & Dohme Corp.

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 US9580396 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291126
PNG
(US9580396, Example 2r)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cn5cc(ccc5n4)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H19N7O4S/c1-27-20(23)26-21(12-33(27,30)31)6-7-32-17-4-3-14(8-15(17)21)24-19(29)16-11-28-10-13(9-22)2-5-18(28)25-16/h2-5,8,10-11H,6-7,12H2,1H3,(H2,23,26)(H,24,29)/t21-/m0/s1
UniProtKB/SwissProt

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6.91E+3n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9580396 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%