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Patent code US9687494

Compile Data Set for Download or QSAR
Found 21 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 (BACE2)


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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220n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM143227
PNG
(US8940748, 52 | US9029362, 52 | US9687494, 52)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1
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370n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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370n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM143223
PNG
(US8940748, 35 | US9029362, 35 | US9687494, 35)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(C)cn2)ccc1F
Show InChI InChI=1S/C18H20FN5O3S/c1-11-4-7-15(21-9-11)16(25)22-12-5-6-14(19)13(8-12)18(2)10-28(26,27)24(3)17(20)23-18/h4-9H,10H2,1-3H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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450n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM143224
PNG
(US8940748, 173 | US9687494, 173)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1c(F)ccc(NC(=O)c2ccc(F)cn2)c1F
Show InChI InChI=1S/C17H16F3N5O3S/c1-17(8-29(27,28)25(2)16(21)24-17)13-10(19)4-6-11(14(13)20)23-15(26)12-5-3-9(18)7-22-12/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,26)/t17-/m0/s1
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470n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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949n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143222
PNG
(US8940748, 40di | US9029362, 40di | US9687494, 40d...)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H18F2N6O4S/c1-17(8-30(27,28)25(2)16(20)24-17)10-4-9(5-11(18)14(10)19)23-15(26)12-6-22-13(29-3)7-21-12/h4-7H,8H2,1-3H3,(H2,20,24)(H,23,26)/t17-/m0/s1
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1.05E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143219
PNG
(US8940748, 26 | US9029362, 26 | US9687494, 26)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C18H17F4N5O3S/c1-17(9-31(29,30)27(2)16(23)26-17)12-7-11(4-5-13(12)19)25-15(28)14-6-3-10(8-24-14)18(20,21)22/h3-8H,9H2,1-2H3,(H2,23,26)(H,25,28)/t17-/m0/s1
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1.26E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143228
PNG
(US8940748, 40ai | US9029362, 40ai | US9687494, 40a...)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H19FN6O4S/c1-17(9-29(26,27)24(2)16(19)23-17)11-6-10(4-5-12(11)18)22-15(25)13-7-21-14(28-3)8-20-13/h4-8H,9H2,1-3H3,(H2,19,23)(H,22,25)/t17-/m0/s1
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1.64E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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1.75E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM143228
PNG
(US8940748, 40ai | US9029362, 40ai | US9687494, 40a...)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H19FN6O4S/c1-17(9-29(26,27)24(2)16(19)23-17)11-6-10(4-5-12(11)18)22-15(25)13-7-21-14(28-3)8-20-13/h4-8H,9H2,1-3H3,(H2,19,23)(H,22,25)/t17-/m0/s1
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1.99E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM143222
PNG
(US8940748, 40di | US9029362, 40di | US9687494, 40d...)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H18F2N6O4S/c1-17(8-30(27,28)25(2)16(20)24-17)10-4-9(5-11(18)14(10)19)23-15(26)12-6-22-13(29-3)7-21-12/h4-7H,8H2,1-3H3,(H2,20,24)(H,23,26)/t17-/m0/s1
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2.15E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143227
PNG
(US8940748, 52 | US9029362, 52 | US9687494, 52)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1
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2.39E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM143219
PNG
(US8940748, 26 | US9029362, 26 | US9687494, 26)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C18H17F4N5O3S/c1-17(9-31(29,30)27(2)16(23)26-17)12-7-11(4-5-13(12)19)25-15(28)14-6-3-10(8-24-14)18(20,21)22/h3-8H,9H2,1-2H3,(H2,23,26)(H,25,28)/t17-/m0/s1
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2.46E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143223
PNG
(US8940748, 35 | US9029362, 35 | US9687494, 35)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(C)cn2)ccc1F
Show InChI InChI=1S/C18H20FN5O3S/c1-11-4-7-15(21-9-11)16(25)22-12-5-6-14(19)13(8-12)18(2)10-28(26,27)24(3)17(20)23-18/h4-9H,10H2,1-3H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM143221
PNG
(US8940748, 36 | US9029362, 36 | US9687494, 36)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2cnc(C)cn2)ccc1F
Show InChI InChI=1S/C17H19FN6O3S/c1-10-7-21-14(8-20-10)15(25)22-11-4-5-13(18)12(6-11)17(2)9-28(26,27)24(3)16(19)23-17/h4-8H,9H2,1-3H3,(H2,19,23)(H,22,25)/t17-/m0/s1
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4.85E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143224
PNG
(US8940748, 173 | US9687494, 173)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1c(F)ccc(NC(=O)c2ccc(F)cn2)c1F
Show InChI InChI=1S/C17H16F3N5O3S/c1-17(8-29(27,28)25(2)16(21)24-17)13-10(19)4-6-11(14(13)20)23-15(26)12-5-3-9(18)7-22-12/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,26)/t17-/m0/s1
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4.88E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM143226
PNG
(US8940748, 46 | US9029362, 46 | US9687494, 46)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(cs1)-c1ccc(F)c(c1)C#N
Show InChI InChI=1S/C16H15FN4O2S2/c1-16(9-25(22,23)21(2)15(19)20-16)14-6-12(8-24-14)10-3-4-13(17)11(5-10)7-18/h3-6,8H,9H2,1-2H3,(H2,19,20)/t16-/m0/s1
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8.23E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143221
PNG
(US8940748, 36 | US9029362, 36 | US9687494, 36)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2cnc(C)cn2)ccc1F
Show InChI InChI=1S/C17H19FN6O3S/c1-10-7-21-14(8-20-10)15(25)22-11-4-5-13(18)12(6-11)17(2)9-28(26,27)24(3)16(19)23-17/h4-8H,9H2,1-3H3,(H2,19,23)(H,22,25)/t17-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143225
PNG
(US8940748, 45 | US9029362, 45 | US9687494, 45)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C16H16N4O2S2/c1-16(10-24(21,22)20(2)15(18)19-16)14-7-13(9-23-14)12-5-3-4-11(6-12)8-17/h3-7,9H,10H2,1-2H3,(H2,18,19)/t16-/m0/s1
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2.56E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM143226
PNG
(US8940748, 46 | US9029362, 46 | US9687494, 46)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(cs1)-c1ccc(F)c(c1)C#N
Show InChI InChI=1S/C16H15FN4O2S2/c1-16(9-25(22,23)21(2)15(19)20-16)14-6-12(8-24-14)10-3-4-13(17)11(5-10)7-18/h3-6,8H,9H2,1-2H3,(H2,19,20)/t16-/m0/s1
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Article
US Patent
4.60E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY...


US Patent US9687494 (2017)

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