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Compile Data Set for Download or QSAR

Found 1462 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 2 (BACE2)' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 2 (BACE2)


(Homo sapiens (human))
BDBM172740
PNG
(US9096541, 113)
Show SMILES CCCC(O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)C(C)c1ccccc1)C(=O)NCC(C)C
Show InChI InChI=1/C38H52N4O5/c1-7-14-33(43)35(37(46)40-23-25(2)3)39-24-34(44)32(21-28-15-10-8-11-16-28)41-36(45)30-19-26(4)20-31(22-30)38(47)42(6)27(5)29-17-12-9-13-18-29/h8-13,15-20,22,25,27,32-35,39,43-44H,7,14,21,23-24H2,1-6H3,(H,40,46)(H,41,45)
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US Patent
0.00140n/an/an/an/an/an/an/an/a



Oklahoma Medical Research Foundation; Purdue Research Foundation

US Patent


Assay Description
Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are prev...


US Patent US9096541 (2015)

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


(Homo sapiens (human))
BDBM172750
PNG
(US9096541, 6412)
Show SMILES CCCC(O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)C(C)c1ccccc1)C(=O)NCC(C)C
Show InChI InChI=1/C37H50N4O5/c1-6-14-32(42)34(36(45)39-23-25(2)3)38-24-33(43)31(21-27-15-9-7-10-16-27)40-35(44)29-19-13-20-30(22-29)37(46)41(5)26(4)28-17-11-8-12-18-28/h7-13,15-20,22,25-26,31-34,38,42-43H,6,14,21,23-24H2,1-5H3,(H,39,45)(H,40,44)
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US Patent
0.0200n/an/an/an/an/an/an/an/a



Oklahoma Medical Research Foundation; Purdue Research Foundation

US Patent


Assay Description
Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are prev...


US Patent US9096541 (2015)

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


(Homo sapiens (human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/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-/s2
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US Patent
0.220n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9029362 (2015)

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


(Homo sapiens (human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/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-/s2
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US Patent
0.220n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US8940748 (2015)

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


(Homo sapiens (human))
BDBM242266
PNG
(US9416129, 44)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(n1)C1CC1
Show InChI InChI=1/C20H20ClN5O3S2/c1-20(10-31(27,28)26(2)19(22)24-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)17-23-18(29-25-17)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)/t20-/s2
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US Patent
0.240n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM242250
PNG
(US9416129, 28)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/s2
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US Patent
0.280n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM190709
PNG
(US9181236, 13)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C21H22F2N4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/s2
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US Patent
0.300n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM190708
PNG
(US9181236, 12)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C21H22ClFN4O3S/c1-20(12-31(29,30)21(19(24)27-20)8-2-3-9-21)15-10-14(5-6-16(15)23)26-18(28)17-7-4-13(22)11-25-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,24,27)(H,26,28)/t20-/s2
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US Patent
0.300n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM242231
PNG
(US9416129, 9)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cncc(c1)-c1ncco1
Show InChI InChI=1/C17H16ClN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/s2
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US Patent
0.310n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM249123
PNG
(US9453034, 42)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)c2ccc(cc2)[N+]([O-])=O)C(=N)N1
Show InChI InChI=1/C26H25FN6O6S/c1-25(20-11-16(3-9-21(20)27)30-23(34)22-10-8-19(39-2)12-29-22)15-40(37,38)26(24(28)31-25)13-32(14-26)17-4-6-18(7-5-17)33(35)36/h3-12H,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t25-/s2
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US Patent
0.320n/an/an/an/an/an/an/an/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 US9453034 (2016)

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


(Homo sapiens (human))
BDBM242269
PNG
(US9416129, 47)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncon1
Show InChI InChI=1/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)21-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-26-22-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/s2
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US Patent
0.340n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM242226
PNG
(US9416129, 4)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1cc[nH]n1
Show InChI InChI=1/C18H18FN5O2S2/c1-18(10-28(25,26)24(2)17(20)22-18)16-13(19)9-15(27-16)12-5-3-4-11(8-12)14-6-7-21-23-14/h3-9H,10H2,1-2H3,(H2,20,22)(H,21,23)/t18-/s2
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US Patent
0.350n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM242263
PNG
(US9416129, 41)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(C)n1
Show InChI InChI=1/C18H18ClN5O3S2/c1-10-21-16(23-27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)22-18/h4-8H,9H2,1-3H3,(H2,20,22)/t18-/s2
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0.350n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM143227
PNG
(US8940748, 52 | US9029362, 52)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1/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-/s2
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US Patent
0.370n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9029362 (2015)

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


(Homo sapiens (human))
BDBM47353
PNG
(BDBM143220 | US9029362, 173)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/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-/s2
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0.370n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9029362 (2015)

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


(Homo sapiens (human))
BDBM143227
PNG
(US8940748, 52 | US9029362, 52)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1/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-/s2
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0.370n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US8940748 (2015)

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


(Homo sapiens (human))
BDBM47353
PNG
(BDBM143220 | US9029362, 173)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/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-/s2
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0.370n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US8940748 (2015)

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


(Homo sapiens (human))
BDBM249091
PNG
(US9453034, 5)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C20H21ClFN5O3S/c1-19(11-31(29,30)20(18(23)26-19)9-27(2)10-20)14-7-13(4-5-15(14)22)25-17(28)16-6-3-12(21)8-24-16/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,28)/t19-/s2
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0.400n/an/an/an/an/an/an/an/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 US9453034 (2016)

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


(Homo sapiens (human))
BDBM190697
PNG
(US9181236, 1)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C19H18ClFN4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/s2
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0.400n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM242268
PNG
(US9416129, 46)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1ncon1
Show InChI InChI=1/C17H16ClN5O3S2/c1-17(8-28(24,25)23(2)16(19)21-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-26-22-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/s2
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0.410n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM143223
PNG
(US8940748, 35 | US9029362, 35)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(C)cn2)ccc1F
Show InChI InChI=1/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-/s2
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0.450n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US8940748 (2015)

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


(Homo sapiens (human))
BDBM143223
PNG
(US8940748, 35 | US9029362, 35)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(C)cn2)ccc1F
Show InChI InChI=1/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-/s2
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0.450n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9029362 (2015)

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


(Homo sapiens (human))
BDBM47353
PNG
(BDBM143220 | US9029362, 173)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/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-/s2
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0.470n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9029362 (2015)

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


(Homo sapiens (human))
BDBM143224
PNG
(US8940748, 173)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1c(F)ccc(NC(=O)c2ccc(F)cn2)c1F
Show InChI InChI=1/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-/s2
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0.470n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US8940748 (2015)

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


(Homo sapiens (human))
BDBM47353
PNG
(BDBM143220 | US9029362, 173)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/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-/s2
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0.470n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9029362 (2015)

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


(Homo sapiens (human))
BDBM190700
PNG
(US9181236, 4)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F
Show InChI InChI=1/C19H17F3N4O3S/c1-18(9-30(28,29)19(4-5-19)17(23)26-18)12-7-11(2-3-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h2-3,6-8H,4-5,9H2,1H3,(H2,23,26)(H,25,27)/t18-/s2
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0.5n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM249100
PNG
(US9453034, 12b)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F
Show InChI InChI=1/C22H21F3N6O3S/c1-21(11-35(33,34)22(20(27)30-21)9-31(2)10-22)15-6-13(3-4-16(15)23)29-19(32)17-14(18(24)25)5-12(7-26)8-28-17/h3-6,8,18H,9-11H2,1-2H3,(H2,27,30)(H,29,32)/t21-/s2
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0.5n/an/an/an/an/an/an/an/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 US9453034 (2016)

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


(Homo sapiens (human))
BDBM190711
PNG
(US9181236, 15)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCCC2)C(=N)N1
Show InChI InChI=1/C22H25FN4O4S/c1-21(13-32(29,30)22(20(24)27-21)9-3-4-10-22)16-11-14(5-7-17(16)23)26-19(28)18-8-6-15(31-2)12-25-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,24,27)(H,26,28)/t21-/s2
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0.600n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM249121
PNG
(US9453034, 40)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(Cc3ccccc3)C2)C(=N)N1
Show InChI InChI=1/C27H28FN5O4S/c1-26(21-12-19(8-10-22(21)28)31-24(34)23-11-9-20(37-2)13-30-23)17-38(35,36)27(25(29)32-26)15-33(16-27)14-18-6-4-3-5-7-18/h3-13H,14-17H2,1-2H3,(H2,29,32)(H,31,34)/t26-/s2
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0.600n/an/an/an/an/an/an/an/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 US9453034 (2016)

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


(Homo sapiens (human))
BDBM242270
PNG
(US9416129, 48)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncno1
Show InChI InChI=1/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)22-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-21-26-15/h3-7,9H,8H2,1-2H3,(H2,19,22)/t17-/s2
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0.630n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM242938
PNG
(US9422277, 1)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1/C19H19ClN4O2S2/c1-19(11-28(25,26)24(2)18(21)23-19)17-13(20)10-16(27-17)15-9-8-14(22-15)12-6-4-3-5-7-12/h3-10,22H,11H2,1-2H3,(H2,21,23)/t19-/s2
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0.690n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9422277 (2016)

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


(Homo sapiens (human))
BDBM242229
PNG
(US9416129, 7)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncco1
Show InChI InChI=1/C18H17FN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)15-13(19)9-14(27-15)11-4-3-5-12(8-11)16-21-6-7-26-16/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/s2
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0.730n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM190714
PNG
(US9181236, 18)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCC2)C(=N)N1)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1/C21H21Cl2FN4O3S/c1-20(11-32(30,31)21(19(25)28-20)6-2-3-7-21)14-9-13(4-5-16(14)24)27-18(29)17-15(23)8-12(22)10-26-17/h4-5,8-10H,2-3,6-7,11H2,1H3,(H2,25,28)(H,27,29)/t20-/s2
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0.800n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM249099
PNG
(US9453034, 12a)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C2CC2)C#N)ccc1F
Show InChI InChI=1/C24H25FN6O3S/c1-23(13-35(33,34)24(22(27)30-23)11-31(2)12-24)18-8-16(5-6-19(18)25)29-21(32)20-17(15-3-4-15)7-14(9-26)10-28-20/h5-8,10,15H,3-4,11-13H2,1-2H3,(H2,27,30)(H,29,32)/t23-/s2
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0.800n/an/an/an/an/an/an/an/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 US9453034 (2016)

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


(Homo sapiens (human))
BDBM190699
PNG
(US9181236, 3)
Show SMILES C[C@]1(CS(=O)(=O)C2(CC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C19H18F2N4O3S/c1-18(10-29(27,28)19(6-7-19)17(22)25-18)13-8-12(3-4-14(13)21)24-16(26)15-5-2-11(20)9-23-15/h2-5,8-9H,6-7,10H2,1H3,(H2,22,25)(H,24,26)/t18-/s2
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0.900n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM249095
PNG
(US9453034, 9)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@]2(C)CS(=O)(=O)C3(CN(C)C3)C(=N)N2)c(C)c1
Show InChI InChI=1/C22H26FN5O4S/c1-13-7-15(32-4)9-25-18(13)19(29)26-14-5-6-17(23)16(8-14)21(2)12-33(30,31)22(20(24)27-21)10-28(3)11-22/h5-9H,10-12H2,1-4H3,(H2,24,27)(H,26,29)/t21-/s2
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0.900n/an/an/an/an/an/an/an/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 US9453034 (2016)

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


(Homo sapiens (human))
BDBM190773
PNG
(US9181236, 62g)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1
Show InChI InChI=1/C21H22ClN3O4S2/c1-20(11-31(26,27)21(19(23)25-20)6-7-29-10-21)18-13(22)9-16(30-18)14-8-12-4-3-5-15(28-2)17(12)24-14/h3-5,8-9,24H,6-7,10-11H2,1-2H3,(H2,23,25)/t20-,21-/s2
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0.900n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM190761
PNG
(US9181236, 58)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)C2(CCC2)C(=N)N1
Show InChI InChI=1/C21H22ClN3O3S2/c1-20(11-30(26,27)21(7-4-8-21)19(23)25-20)18-13(22)10-16(29-18)14-9-12-5-3-6-15(28-2)17(12)24-14/h3,5-6,9-10,24H,4,7-8,11H2,1-2H3,(H2,23,25)/t20-/s2
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1n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM244051
PNG
(US9428476, 4b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C18H22F2N6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/s2
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


US Patent US9428476 (2016)

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


(Homo sapiens (human))
BDBM242232
PNG
(US9416129, 10)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cncc(c1)-c1ncco1
Show InChI InChI=1/C17H16FN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/s2
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (human))
BDBM242936
PNG
(US9422255, 12a)
Show SMILES COCCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/s2
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...


US Patent US9422255 (2016)

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


(Homo sapiens (human))
BDBM242934
PNG
(US9422255, 11a)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/s2
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...


US Patent US9422255 (2016)

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


(Homo sapiens (human))
BDBM242931
PNG
(US9422255, 9a)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/s2
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...


US Patent US9422255 (2016)

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


(Homo sapiens (human))
BDBM242927
PNG
(US9422255, 6a)
Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/s2
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...


US Patent US9422255 (2016)

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


(Homo sapiens (human))
BDBM242918
PNG
(US9422255, 1a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/s2
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...


US Patent US9422255 (2016)

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


(Homo sapiens (human))
BDBM190796
PNG
(US9181236, 64)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)C2(CC2)C(=N)N1
Show InChI InChI=1/C20H20ClN3O3S2/c1-19(10-29(25,26)20(6-7-20)18(22)24-19)17-12(21)9-15(28-17)13-8-11-4-3-5-14(27-2)16(11)23-13/h3-5,8-9,23H,6-7,10H2,1-2H3,(H2,22,24)/t19-/s2
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1n/an/an/an/an/an/an/an/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-EISE...


US Patent US9181236 (2015)

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


(Homo sapiens (human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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Article
<1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant BACE2 by FRET assay


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


(Homo sapiens (human))
BDBM247276
PNG
(US9447085, 1)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C17H17ClFN5O2S2/c1-17(9-28(25,26)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(27)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,27)/t17-/s2
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)

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


(Homo sapiens (human))
BDBM249097
PNG
(US9453034, 11)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C)C#N)ccc1F
Show InChI InChI=1/C22H23FN6O3S/c1-13-6-14(8-24)9-26-18(13)19(30)27-15-4-5-17(23)16(7-15)21(2)12-33(31,32)22(20(25)28-21)10-29(3)11-22/h4-7,9H,10-12H2,1-3H3,(H2,25,28)(H,27,30)/t21-/s2
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1n/an/an/an/an/an/an/an/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 US9453034 (2016)

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


(Homo sapiens (human))
BDBM236574
PNG
(US9365589, 1a)
Show SMILES CC1(C)C(=N)N[C@]2(COC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C20H20F2N4O4S/c1-19(2)18(23)26-20(10-30-9-16(20)31(19,28)29)13-7-12(4-5-14(13)22)25-17(27)15-6-3-11(21)8-24-15/h3-8,16H,9-10H2,1-2H3,(H2,23,26)(H,25,27)/t16-,20-/s2
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1n/an/an/an/an/an/an/an/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 US9365589 (2016)

More data for this
Ligand-Target Pair
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