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Patent code US9868738

Compile Data Set for Download or QSAR
Found 102 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))
BDBM365603
PNG
(US9868738, Example 39)
Show SMILES COc1cccc2cc([nH]c12)-c1csc(c1)[C@]1(C)Cc2nc(ncc2C(=N)N1)C(F)(F)F
Show InChI InChI=1/C22H18F3N5OS/c1-21(8-15-13(19(26)30-21)9-27-20(29-15)22(23,24)25)17-7-12(10-32-17)14-6-11-4-3-5-16(31-2)18(11)28-14/h3-7,9-10,28H,8H2,1-2H3,(H2,26,30)/t21-/s2
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US Patent
1.5n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365602
PNG
(US9868738, Example 38)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)Cc2nc(ncc2C(=N)N1)C1CC1
Show InChI InChI=1/C24H22ClN5OS/c1-24(10-17-14(22(26)30-24)11-27-23(29-17)12-6-7-12)21-15(25)9-19(32-21)16-8-13-4-3-5-18(31-2)20(13)28-16/h3-5,8-9,11-12,28H,6-7,10H2,1-2H3,(H2,26,30)/t24-/s2
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US Patent
2n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365607
PNG
(US9868738, Example 43)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C20H16F2N6O/c1-20(7-17-13(18(23)28-20)9-24-10-26-17)14-6-12(3-4-15(14)22)27-19(29)16-5-2-11(21)8-25-16/h2-6,8-10H,7H2,1H3,(H2,23,28)(H,27,29)/t20-/s2
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US Patent
3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365612
PNG
(US9868738, Example 48)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C23H20F2N6O/c1-23(9-19-15(20(26)31-23)11-28-21(30-19)12-2-3-12)16-8-14(5-6-17(16)25)29-22(32)18-7-4-13(24)10-27-18/h4-8,10-12H,2-3,9H2,1H3,(H2,26,31)(H,29,32)/t23-/s2
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US Patent
3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365609
PNG
(US9868738, Example 45)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1/C21H18ClFN6O/c1-11-25-10-14-18(27-11)8-21(2,29-19(14)24)15-7-13(4-5-16(15)23)28-20(30)17-6-3-12(22)9-26-17/h3-7,9-10H,8H2,1-2H3,(H2,24,29)(H,28,30)/t21-/s2
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US Patent
4.20n/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 US9868738 (2018)

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


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

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US Patent
4.5n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365597
PNG
(US9868738, Example 33)
Show SMILES COc1cccc2cc([nH]c12)-c1csc(c1)[C@]1(C)Cc2nc(ncc2C(=N)N1)C1CC1
Show InChI InChI=1/C24H23N5OS/c1-24(10-18-16(22(25)29-24)11-26-23(28-18)13-6-7-13)20-9-15(12-31-20)17-8-14-4-3-5-19(30-2)21(14)27-17/h3-5,8-9,11-13,27H,6-7,10H2,1-2H3,(H2,25,29)/t24-/s2
PDB

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US Patent
4.80n/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 US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


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

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US Patent
10.9n/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 US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365577
PNG
(US9868738, Example 13)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1cccc(c1)C#N
Show InChI InChI=1/C19H14ClN5S/c1-19(7-15-13(18(22)25-19)9-23-10-24-15)17-14(20)6-16(26-17)12-4-2-3-11(5-12)8-21/h2-6,9-10H,7H2,1H3,(H2,22,25)/t19-/s2
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US Patent
15.1n/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 US9868738 (2018)

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


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

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US Patent
15.3n/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 US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


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



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365580
PNG
(US9868738, Example 16)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1ccc(F)c(c1)C#N
Show InChI InChI=1/C19H13ClFN5S/c1-19(6-15-12(18(23)26-19)8-24-9-25-15)17-13(20)5-16(27-17)10-2-3-14(21)11(4-10)7-22/h2-5,8-9H,6H2,1H3,(H2,23,26)/t19-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
UniChem
US Patent
16.7n/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 US9868738 (2018)

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


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

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US Patent
16.8n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365610
PNG
(US9868738, Example 46)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1/C22H18F4N6O/c1-11-28-10-14-18(30-11)8-21(2,32-19(14)27)15-7-13(4-5-16(15)23)31-20(33)17-6-3-12(9-29-17)22(24,25)26/h3-7,9-10H,8H2,1-2H3,(H2,27,32)(H,31,33)/t21-/s2
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18.1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365576
PNG
(US9868738, Example 12)
Show SMILES CC#Cc1cncc(c1)-c1ccc(F)c(c1)[C@]1(C)Cc2ncncc2C(=N)N1
Show InChI InChI=1/C22H18FN5/c1-3-4-14-7-16(11-25-10-14)15-5-6-19(23)18(8-15)22(2)9-20-17(21(24)28-22)12-26-13-27-20/h5-8,10-13H,9H2,1-2H3,(H2,24,28)/t22-/s2
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20.2n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365613
PNG
(US9868738, Example 49)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1/C24H20F4N6O/c1-23(9-19-15(20(29)34-23)11-31-21(33-19)12-2-3-12)16-8-14(5-6-17(16)25)32-22(35)18-7-4-13(10-30-18)24(26,27)28/h4-8,10-12H,2-3,9H2,1H3,(H2,29,34)(H,32,35)/t23-/s2
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20.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365600
PNG
(US9868738, Example 36)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1sc(cc1Cl)-c1cccc(c1)C#N
Show InChI InChI=1/C22H18ClN5S/c1-22(9-17-15(20(25)28-22)11-26-21(27-17)13-5-6-13)19-16(23)8-18(29-19)14-4-2-3-12(7-14)10-24/h2-4,7-8,11,13H,5-6,9H2,1H3,(H2,25,28)/t22-/s2
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21.5n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365581
PNG
(US9868738, Example 17)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1/C20H14ClFN6OS/c1-20(6-15-13(18(23)27-20)7-24-8-25-15)17-14(21)5-16(30-17)10-2-11(4-12(22)3-10)19-28-26-9-29-19/h2-5,7-9H,6H2,1H3,(H2,23,27)/t20-/s2
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21.6n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365602
PNG
(US9868738, Example 38)
Show SMILES COc1cccc2cc([nH]c12)-c1cc(Cl)c(s1)[C@]1(C)Cc2nc(ncc2C(=N)N1)C1CC1
Show InChI InChI=1/C24H22ClN5OS/c1-24(10-17-14(22(26)30-24)11-27-23(29-17)12-6-7-12)21-15(25)9-19(32-21)16-8-13-4-3-5-18(31-2)20(13)28-16/h3-5,8-9,11-12,28H,6-7,10H2,1-2H3,(H2,26,30)/t24-/s2
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22.3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365604
PNG
(US9868738, Example 40)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C(F)(F)F)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C20H14F3N5S/c1-19(16-6-13(10-29-16)12-4-2-3-11(5-12)8-24)7-15-14(17(25)28-19)9-26-18(27-15)20(21,22)23/h2-6,9-10H,7H2,1H3,(H2,25,28)/t19-/s2
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23.1n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365592
PNG
(US9868738, Example 28)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1/C21H16ClFN6OS/c1-10-25-8-14-16(27-10)7-21(2,28-19(14)24)18-15(22)6-17(31-18)11-3-12(5-13(23)4-11)20-29-26-9-30-20/h3-6,8-9H,7H2,1-2H3,(H2,24,28)/t21-/s2
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24.4n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365588
PNG
(US9868738, Example 24)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cccc(c1)C#N
Show InChI InChI=1/C20H16ClN5S/c1-11-24-10-14-16(25-11)8-20(2,26-19(14)23)18-15(21)7-17(27-18)13-5-3-4-12(6-13)9-22/h3-7,10H,8H2,1-2H3,(H2,23,26)/t20-/s2
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28n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365591
PNG
(US9868738, Example 27)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1ccc(F)c(c1)C#N
Show InChI InChI=1/C20H15ClFN5S/c1-10-25-9-13-16(26-10)7-20(2,27-19(13)24)18-14(21)6-17(28-18)11-3-4-15(22)12(5-11)8-23/h3-6,9H,7H2,1-2H3,(H2,24,27)/t20-/s2
PDB

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28.3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365603
PNG
(US9868738, Example 39)
Show SMILES COc1cccc2cc([nH]c12)-c1csc(c1)[C@]1(C)Cc2nc(ncc2C(=N)N1)C(F)(F)F
Show InChI InChI=1/C22H18F3N5OS/c1-21(8-15-13(19(26)30-21)9-27-20(29-15)22(23,24)25)17-7-12(10-32-17)14-6-11-4-3-5-16(31-2)18(11)28-14/h3-7,9-10,28H,8H2,1-2H3,(H2,26,30)/t21-/s2
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28.9n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365590
PNG
(US9868738, Example 26)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C21H17ClN6OS/c1-11-24-9-14-16(26-11)8-21(2,27-19(14)23)18-15(22)7-17(30-18)12-4-3-5-13(6-12)20-28-25-10-29-20/h3-7,9-10H,8H2,1-2H3,(H2,23,27)/t21-/s2
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29.1n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365578
PNG
(US9868738, Example 14)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1cncc(c1)C#N
Show InChI InChI=1/C18H13ClN6S/c1-18(4-14-12(17(21)25-18)8-23-9-24-14)16-13(19)3-15(26-16)11-2-10(5-20)6-22-7-11/h2-3,6-9H,4H2,1H3,(H2,21,25)/t18-/s2
PDB

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31.6n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365584
PNG
(US9868738, Example 20)
Show SMILES C[C@@]1(NC(=N)c2cncnc2C1(F)F)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C20H13ClF2N6OS/c1-19(20(22,23)15-12(17(24)28-19)7-25-8-26-15)16-13(21)6-14(31-16)10-3-2-4-11(5-10)18-29-27-9-30-18/h2-9H,1H3,(H2,24,28)/t19-/s2
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33.3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365613
PNG
(US9868738, Example 49)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1/C24H20F4N6O/c1-23(9-19-15(20(29)34-23)11-31-21(33-19)12-2-3-12)16-8-14(5-6-17(16)25)32-22(35)18-7-4-13(10-30-18)24(26,27)28/h4-8,10-12H,2-3,9H2,1H3,(H2,29,34)(H,32,35)/t23-/s2
PDB

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34.2n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365577
PNG
(US9868738, Example 13)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1cccc(c1)C#N
Show InChI InChI=1/C19H14ClN5S/c1-19(7-15-13(18(22)25-19)9-23-10-24-15)17-14(20)6-16(26-17)12-4-2-3-11(5-12)8-21/h2-6,9-10H,7H2,1H3,(H2,22,25)/t19-/s2
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35.2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365580
PNG
(US9868738, Example 16)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1ccc(F)c(c1)C#N
Show InChI InChI=1/C19H13ClFN5S/c1-19(6-15-12(18(23)26-19)8-24-9-25-15)17-13(20)5-16(27-17)10-2-3-14(21)11(4-10)7-22/h2-5,8-9H,6H2,1H3,(H2,23,26)/t19-/s2
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36.4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


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

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37.3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365597
PNG
(US9868738, Example 33)
Show SMILES COc1cccc2cc([nH]c12)-c1csc(c1)[C@]1(C)Cc2nc(ncc2C(=N)N1)C1CC1
Show InChI InChI=1/C24H23N5OS/c1-24(10-18-16(22(25)29-24)11-26-23(28-18)13-6-7-13)20-9-15(12-31-20)17-8-14-4-3-5-19(30-2)21(14)27-17/h3-5,8-9,11-13,27H,6-7,10H2,1-2H3,(H2,25,29)/t24-/s2
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38.2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365582
PNG
(US9868738, Example 18)
Show SMILES C[C@@]1(NC(=N)c2cncnc2C1(F)F)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C19H13F2N5S/c1-18(19(20,21)16-14(17(23)26-18)8-24-10-25-16)15-6-13(9-27-15)12-4-2-3-11(5-12)7-22/h2-6,8-10H,1H3,(H2,23,26)/t18-/s2
PDB

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39.8n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365601
PNG
(US9868738, Example 37)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1sc(cc1Cl)-c1cncc(c1)C#N
Show InChI InChI=1/C21H17ClN6S/c1-21(6-16-14(19(24)28-21)10-26-20(27-16)12-2-3-12)18-15(22)5-17(29-18)13-4-11(7-23)8-25-9-13/h4-5,8-10,12H,2-3,6H2,1H3,(H2,24,28)/t21-/s2
PDB

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44.2n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365610
PNG
(US9868738, Example 46)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1/C22H18F4N6O/c1-11-28-10-14-18(30-11)8-21(2,32-19(14)27)15-7-13(4-5-16(15)23)31-20(33)17-6-3-12(9-29-17)22(24,25)26/h3-7,9-10H,8H2,1-2H3,(H2,27,32)(H,31,33)/t21-/s2
PDB

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48.3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365600
PNG
(US9868738, Example 36)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1sc(cc1Cl)-c1cccc(c1)C#N
Show InChI InChI=1/C22H18ClN5S/c1-22(9-17-15(20(25)28-22)11-26-21(27-17)13-5-6-13)19-16(23)8-18(29-19)14-4-2-3-12(7-14)10-24/h2-4,7-8,11,13H,5-6,9H2,1H3,(H2,25,28)/t22-/s2
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48.9n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365606
PNG
(US9868738, Example 42)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C(F)(F)F)c1cc(cs1)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C21H15F3N6OS/c1-20(7-15-14(17(25)29-20)8-26-19(28-15)21(22,23)24)16-6-13(9-32-16)11-3-2-4-12(5-11)18-30-27-10-31-18/h2-6,8-10H,7H2,1H3,(H2,25,29)/t20-/s2
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49.6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365591
PNG
(US9868738, Example 27)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1ccc(F)c(c1)C#N
Show InChI InChI=1/C20H15ClFN5S/c1-10-25-9-13-16(26-10)7-20(2,27-19(13)24)18-14(21)6-17(28-18)11-3-4-15(22)12(5-11)8-23/h3-6,9H,7H2,1-2H3,(H2,24,27)/t20-/s2
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52.1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365588
PNG
(US9868738, Example 24)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cccc(c1)C#N
Show InChI InChI=1/C20H16ClN5S/c1-11-24-10-14-16(25-11)8-20(2,26-19(14)23)18-15(21)7-17(27-18)13-5-3-4-12(6-13)9-22/h3-7,10H,8H2,1-2H3,(H2,23,26)/t20-/s2
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52.7n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365569
PNG
(US9868738, Example 5)
Show SMILES COc1cccc(c1)-c1ccc(F)c(c1)[C@]1(C)Cc2ncncc2C(=N)N1
Show InChI InChI=1/C21H19FN4O/c1-21(10-19-16(20(23)26-21)11-24-12-25-19)17-9-14(6-7-18(17)22)13-4-3-5-15(8-13)27-2/h3-9,11-12H,10H2,1-2H3,(H2,23,26)/t21-/s2
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53.5n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365604
PNG
(US9868738, Example 40)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C(F)(F)F)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C20H14F3N5S/c1-19(16-6-13(10-29-16)12-4-2-3-11(5-12)8-24)7-15-14(17(25)28-19)9-26-18(27-15)20(21,22)23/h2-6,9-10H,7H2,1H3,(H2,25,28)/t19-/s2
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58.2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365589
PNG
(US9868738, Example 25)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cncc(c1)C#N
Show InChI InChI=1/C19H15ClN6S/c1-10-24-9-13-15(25-10)5-19(2,26-18(13)22)17-14(20)4-16(27-17)12-3-11(6-21)7-23-8-12/h3-4,7-9H,5H2,1-2H3,(H2,22,26)/t19-/s2
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US Patent
62.4n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365615
PNG
(US9868738, Example 51)
Show SMILES C[C@]1(Cc2nccnc2C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1/C21H16FN7O/c1-21(9-17-18(19(24)29-21)26-7-6-25-17)14-8-13(3-4-15(14)22)28-20(30)16-5-2-12(10-23)11-27-16/h2-8,11H,9H2,1H3,(H2,24,29)(H,28,30)/t21-/s2
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62.7n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365596
PNG
(US9868738, Example 32)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C22H19N5S/c1-22(19-8-16(12-28-19)15-4-2-3-13(7-15)10-23)9-18-17(20(24)27-22)11-25-21(26-18)14-5-6-14/h2-4,7-8,11-12,14H,5-6,9H2,1H3,(H2,24,27)/t22-/s2
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65.6n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365578
PNG
(US9868738, Example 14)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1sc(cc1Cl)-c1cncc(c1)C#N
Show InChI InChI=1/C18H13ClN6S/c1-18(4-14-12(17(21)25-18)8-23-9-24-14)16-13(19)3-15(26-16)11-2-10(5-20)6-22-7-11/h2-3,6-9H,4H2,1H3,(H2,21,25)/t18-/s2
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75.2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365593
PNG
(US9868738, Example 29)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cccc(c1)-c1ncno1
Show InChI InChI=1/C21H17ClN6OS/c1-11-24-9-14-16(27-11)8-21(2,28-19(14)23)18-15(22)7-17(30-18)12-4-3-5-13(6-12)20-25-10-26-29-20/h3-7,9-10H,8H2,1-2H3,(H2,23,28)/t21-/s2
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79.7n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365582
PNG
(US9868738, Example 18)
Show SMILES C[C@@]1(NC(=N)c2cncnc2C1(F)F)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C19H13F2N5S/c1-18(19(20,21)16-14(17(23)26-18)8-24-10-25-16)15-6-13(9-27-15)12-4-2-3-11(5-12)7-22/h2-6,8-10H,1H3,(H2,23,26)/t18-/s2
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81.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365598
PNG
(US9868738, Example 34)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(cs1)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C23H20N6OS/c1-23(9-18-17(20(24)28-23)10-25-21(27-18)13-5-6-13)19-8-16(11-31-19)14-3-2-4-15(7-14)22-29-26-12-30-22/h2-4,7-8,10-13H,5-6,9H2,1H3,(H2,24,28)/t23-/s2
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85n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365572
PNG
(US9868738, Example 8)
Show SMILES COc1cncc(c1)-c1ccc(F)c(c1)[C@]1(C)Cc2ncncc2C(=N)N1
Show InChI InChI=1/C20H18FN5O/c1-20(7-18-15(19(22)26-20)10-24-11-25-18)16-6-12(3-4-17(16)21)13-5-14(27-2)9-23-8-13/h3-6,8-11H,7H2,1-2H3,(H2,22,26)/t20-/s2
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US Patent
87.8n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365587
PNG
(US9868738, Example 23)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C20H17N5S/c1-12-23-10-16-17(24-12)8-20(2,25-19(16)22)18-7-15(11-26-18)14-5-3-4-13(6-14)9-21/h3-7,10-11H,8H2,1-2H3,(H2,22,25)/t20-/s2
PDB

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US Patent
87.9n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365601
PNG
(US9868738, Example 37)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1sc(cc1Cl)-c1cncc(c1)C#N
Show InChI InChI=1/C21H17ClN6S/c1-21(6-16-14(19(24)28-21)10-26-20(27-16)12-2-3-12)18-15(22)5-17(29-18)13-4-11(7-23)8-25-9-13/h4-5,8-10,12H,2-3,6H2,1H3,(H2,24,28)/t21-/s2
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94.7n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365605
PNG
(US9868738, Example 41)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C(F)(F)F)c1cc(cs1)-c1cncc(c1)C#N
Show InChI InChI=1/C19H13F3N6S/c1-18(15-3-12(9-29-15)11-2-10(5-23)6-25-7-11)4-14-13(16(24)28-18)8-26-17(27-14)19(20,21)22/h2-3,6-9H,4H2,1H3,(H2,24,28)/t18-/s2
PDB

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97.7n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365576
PNG
(US9868738, Example 12)
Show SMILES CC#Cc1cncc(c1)-c1ccc(F)c(c1)[C@]1(C)Cc2ncncc2C(=N)N1
Show InChI InChI=1/C22H18FN5/c1-3-4-14-7-16(11-25-10-14)15-5-6-19(23)18(8-15)22(2)9-20-17(21(24)28-22)12-26-13-27-20/h5-8,10-13H,9H2,1-2H3,(H2,24,28)/t22-/s2
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108n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365584
PNG
(US9868738, Example 20)
Show SMILES C[C@@]1(NC(=N)c2cncnc2C1(F)F)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C20H13ClF2N6OS/c1-19(20(22,23)15-12(17(24)28-19)7-25-8-26-15)16-13(21)6-14(31-16)10-3-2-4-11(5-10)18-29-27-9-30-18/h2-9H,1H3,(H2,24,28)/t19-/s2
PDB

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118n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365606
PNG
(US9868738, Example 42)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C(F)(F)F)c1cc(cs1)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C21H15F3N6OS/c1-20(7-15-14(17(25)29-20)8-26-19(28-15)21(22,23)24)16-6-13(9-32-16)11-3-2-4-12(5-11)18-30-27-10-31-18/h2-6,8-10H,7H2,1H3,(H2,25,29)/t20-/s2
PDB

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121n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365589
PNG
(US9868738, Example 25)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cncc(c1)C#N
Show InChI InChI=1/C19H15ClN6S/c1-10-24-9-13-15(25-10)5-19(2,26-18(13)22)17-14(20)4-16(27-17)12-3-11(6-21)7-23-8-12/h3-4,7-9H,5H2,1-2H3,(H2,22,26)/t19-/s2
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125n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365583
PNG
(US9868738, Example 19)
Show SMILES C[C@@]1(NC(=N)c2cncnc2C1(F)F)c1sc(cc1Cl)-c1cccc(c1)C#N
Show InChI InChI=1/C19H12ClF2N5S/c1-18(19(21,22)15-12(17(24)27-18)8-25-9-26-15)16-13(20)6-14(28-16)11-4-2-3-10(5-11)7-23/h2-6,8-9H,1H3,(H2,24,27)/t18-/s2
PDB

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128n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365596
PNG
(US9868738, Example 32)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C22H19N5S/c1-22(19-8-16(12-28-19)15-4-2-3-13(7-15)10-23)9-18-17(20(24)27-22)11-25-21(26-18)14-5-6-14/h2-4,7-8,11-12,14H,5-6,9H2,1H3,(H2,24,27)/t22-/s2
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128n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365533
PNG
(US9868738, Example 4)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cncc(Cl)c1
Show InChI InChI=1/C19H15ClFN5/c1-19(6-17-14(18(22)26-19)9-24-10-25-17)15-5-11(2-3-16(15)21)12-4-13(20)8-23-7-12/h2-5,7-10H,6H2,1H3,(H2,22,26)/t19-/s2
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130n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365599
PNG
(US9868738, Example 35)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(cs1)-c1cncc(c1)C#N
Show InChI InChI=1/C21H18N6S/c1-21(18-5-15(11-28-18)14-4-12(7-22)8-24-9-14)6-17-16(19(23)27-21)10-25-20(26-17)13-2-3-13/h4-5,8-11,13H,2-3,6H2,1H3,(H2,23,27)/t21-/s2
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142n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365587
PNG
(US9868738, Example 23)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C20H17N5S/c1-12-23-10-16-17(24-12)8-20(2,25-19(16)22)18-7-15(11-26-18)14-5-3-4-13(6-14)9-21/h3-7,10-11H,8H2,1-2H3,(H2,22,25)/t20-/s2
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151n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365569
PNG
(US9868738, Example 5)
Show SMILES COc1cccc(c1)-c1ccc(F)c(c1)[C@]1(C)Cc2ncncc2C(=N)N1
Show InChI InChI=1/C21H19FN4O/c1-21(10-19-16(20(23)26-21)11-24-12-25-19)17-9-14(6-7-18(17)22)13-4-3-5-15(8-13)27-2/h3-9,11-12H,10H2,1-2H3,(H2,23,26)/t21-/s2
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199n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365615
PNG
(US9868738, Example 51)
Show SMILES C[C@]1(Cc2nccnc2C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1/C21H16FN7O/c1-21(9-17-18(19(24)29-21)26-7-6-25-17)14-8-13(3-4-15(14)22)28-20(30)16-5-2-12(10-23)11-27-16/h2-8,11H,9H2,1H3,(H2,24,29)(H,28,30)/t21-/s2
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207n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365605
PNG
(US9868738, Example 41)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C(F)(F)F)c1cc(cs1)-c1cncc(c1)C#N
Show InChI InChI=1/C19H13F3N6S/c1-18(15-3-12(9-29-15)11-2-10(5-23)6-25-7-11)4-14-13(16(24)28-18)8-26-17(27-14)19(20,21)22/h2-3,6-9H,4H2,1H3,(H2,24,28)/t18-/s2
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208n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365598
PNG
(US9868738, Example 34)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(cs1)-c1cccc(c1)-c1nnco1
Show InChI InChI=1/C23H20N6OS/c1-23(9-18-17(20(24)28-23)10-25-21(27-18)13-5-6-13)19-8-16(11-31-19)14-3-2-4-15(7-14)22-29-26-12-30-22/h2-4,7-8,10-13H,5-6,9H2,1H3,(H2,24,28)/t23-/s2
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215n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365599
PNG
(US9868738, Example 35)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cc(cs1)-c1cncc(c1)C#N
Show InChI InChI=1/C21H18N6S/c1-21(18-5-15(11-28-18)14-4-12(7-22)8-24-9-14)6-17-16(19(23)27-21)10-25-20(26-17)13-2-3-13/h4-5,8-11,13H,2-3,6H2,1H3,(H2,23,27)/t21-/s2
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224n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365572
PNG
(US9868738, Example 8)
Show SMILES COc1cncc(c1)-c1ccc(F)c(c1)[C@]1(C)Cc2ncncc2C(=N)N1
Show InChI InChI=1/C20H18FN5O/c1-20(7-18-15(19(22)26-20)10-24-11-25-18)16-6-12(3-4-17(16)21)13-5-14(27-2)9-23-8-13/h3-6,8-11H,7H2,1-2H3,(H2,22,26)/t20-/s2
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225n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365583
PNG
(US9868738, Example 19)
Show SMILES C[C@@]1(NC(=N)c2cncnc2C1(F)F)c1sc(cc1Cl)-c1cccc(c1)C#N
Show InChI InChI=1/C19H12ClF2N5S/c1-18(19(21,22)15-12(17(24)27-18)8-25-9-26-15)16-13(20)6-14(28-16)11-4-2-3-10(5-11)7-23/h2-6,8-9H,1H3,(H2,24,27)/t18-/s2
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246n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365533
PNG
(US9868738, Example 4)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cncc(Cl)c1
Show InChI InChI=1/C19H15ClFN5/c1-19(6-17-14(18(22)26-19)9-24-10-25-17)15-5-11(2-3-16(15)21)12-4-13(20)8-23-7-12/h2-5,7-10H,6H2,1H3,(H2,22,26)/t19-/s2
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253n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365575
PNG
(US9868738, Example 11)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cccc(c1)C#N
Show InChI InChI=1/C21H16FN5/c1-21(9-19-16(20(24)27-21)11-25-12-26-19)17-8-15(5-6-18(17)22)14-4-2-3-13(7-14)10-23/h2-8,11-12H,9H2,1H3,(H2,24,27)/t21-/s2
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259n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365593
PNG
(US9868738, Example 29)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1sc(cc1Cl)-c1cccc(c1)-c1ncno1
Show InChI InChI=1/C21H17ClN6OS/c1-11-24-9-14-16(27-11)8-21(2,28-19(14)23)18-15(22)7-17(30-18)12-4-3-5-13(6-12)20-25-10-26-29-20/h3-7,9-10H,8H2,1-2H3,(H2,23,28)/t21-/s2
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482n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365573
PNG
(US9868738, Example 9)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cncc(c1)C#N
Show InChI InChI=1/C20H15FN6/c1-20(6-18-15(19(23)27-20)10-25-11-26-18)16-5-13(2-3-17(16)21)14-4-12(7-22)8-24-9-14/h2-5,8-11H,6H2,1H3,(H2,23,27)/t20-/s2
PDB

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483n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365570
PNG
(US9868738, Example 6)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C21H16F4N4/c1-20(9-18-15(19(26)29-20)10-27-11-28-18)16-8-13(5-6-17(16)22)12-3-2-4-14(7-12)21(23,24)25/h2-8,10-11H,9H2,1H3,(H2,26,29)/t20-/s2
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549n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365573
PNG
(US9868738, Example 9)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cncc(c1)C#N
Show InChI InChI=1/C20H15FN6/c1-20(6-18-15(19(23)27-20)10-25-11-26-18)16-5-13(2-3-17(16)21)14-4-12(7-22)8-24-9-14/h2-5,8-11H,6H2,1H3,(H2,23,27)/t20-/s2
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601n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365574
PNG
(US9868738, Example 10)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cccnc1
Show InChI InChI=1/C19H16FN5/c1-19(8-17-14(18(21)25-19)10-23-11-24-17)15-7-12(4-5-16(15)20)13-3-2-6-22-9-13/h2-7,9-11H,8H2,1H3,(H2,21,25)/t19-/s2
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746n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365571
PNG
(US9868738, Example 7)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cncnc1
Show InChI InChI=1/C18H15FN6/c1-18(5-16-13(17(20)25-18)8-23-10-24-16)14-4-11(2-3-15(14)19)12-6-21-9-22-7-12/h2-4,6-10H,5H2,1H3,(H2,20,25)/t18-/s2
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771n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365575
PNG
(US9868738, Example 11)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cccc(c1)C#N
Show InChI InChI=1/C21H16FN5/c1-21(9-19-16(20(24)27-21)11-25-12-26-19)17-8-15(5-6-18(17)22)14-4-2-3-13(7-14)10-23/h2-8,11-12H,9H2,1H3,(H2,24,27)/t21-/s2
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827n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365594
PNG
(US9868738, Example 30)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1/C24H21N5/c1-24(12-21-20(22(26)29-24)14-27-23(28-21)16-8-9-16)19-7-3-6-18(11-19)17-5-2-4-15(10-17)13-25/h2-7,10-11,14,16H,8-9,12H2,1H3,(H2,26,29)/t24-/s2
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>1.00E+3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365595
PNG
(US9868738, Example 31)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(C)Cc2nc(ncc2C(=N)N1)C1CC1
Show InChI InChI=1/C25H23N5/c1-3-5-16-10-19(14-27-13-16)18-6-4-7-20(11-18)25(2)12-22-21(23(26)30-25)15-28-24(29-22)17-8-9-17/h4,6-7,10-11,13-15,17H,8-9,12H2,1-2H3,(H2,26,30)/t25-/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365594
PNG
(US9868738, Example 30)
Show SMILES C[C@]1(Cc2nc(ncc2C(=N)N1)C1CC1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1/C24H21N5/c1-24(12-21-20(22(26)29-24)14-27-23(28-21)16-8-9-16)19-7-3-6-18(11-19)17-5-2-4-15(10-17)13-25/h2-7,10-11,14,16H,8-9,12H2,1H3,(H2,26,29)/t24-/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365377
PNG
(US9868738, Example 1)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C19H15N5S/c1-19(7-16-15(18(21)24-19)9-22-11-23-16)17-6-14(10-25-17)13-4-2-3-12(5-13)8-20/h2-6,9-11H,7H2,1H3,(H2,21,24)/t19-/s2
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US Patent
>1.00E+3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365415
PNG
(US9868738, Example 2)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1/C21H17N5/c1-21(10-19-18(20(23)26-21)12-24-13-25-19)17-7-3-6-16(9-17)15-5-2-4-14(8-15)11-22/h2-9,12-13H,10H2,1H3,(H2,23,26)/t21-/s2
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US Patent
>1.00E+3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365586
PNG
(US9868738, Example 22)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(C)Cc2nc(C)ncc2C(=N)N1
Show InChI InChI=1/C23H21N5/c1-4-6-16-9-18(13-25-12-16)17-7-5-8-19(10-17)23(3)11-21-20(22(24)28-23)14-26-15(2)27-21/h5,7-10,12-14H,11H2,1-3H3,(H2,24,28)/t23-/s2
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US Patent
>1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365586
PNG
(US9868738, Example 22)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(C)Cc2nc(C)ncc2C(=N)N1
Show InChI InChI=1/C23H21N5/c1-4-6-16-9-18(13-25-12-16)17-7-5-8-19(10-17)23(3)11-21-20(22(24)28-23)14-26-15(2)27-21/h5,7-10,12-14H,11H2,1-3H3,(H2,24,28)/t23-/s2
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US Patent
>1.00E+3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365415
PNG
(US9868738, Example 2)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1/C21H17N5/c1-21(10-19-18(20(23)26-21)12-24-13-25-19)17-7-3-6-16(9-17)15-5-2-4-14(8-15)11-22/h2-9,12-13H,10H2,1H3,(H2,23,26)/t21-/s2
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US Patent
>1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365585
PNG
(US9868738, Example 21)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1/C22H19N5/c1-14-25-13-19-20(26-14)11-22(2,27-21(19)24)18-8-4-7-17(10-18)16-6-3-5-15(9-16)12-23/h3-10,13H,11H2,1-2H3,(H2,24,27)/t22-/s2
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US Patent
>1.00E+3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365585
PNG
(US9868738, Example 21)
Show SMILES Cc1ncc2C(=N)N[C@@](C)(Cc2n1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1/C22H19N5/c1-14-25-13-19-20(26-14)11-22(2,27-21(19)24)18-8-4-7-17(10-18)16-6-3-5-15(9-16)12-23/h3-10,13H,11H2,1-2H3,(H2,24,27)/t22-/s2
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US Patent
>1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365491
PNG
(US9868738, Example 3)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(C)Cc2ncncc2C(=N)N1
Show InChI InChI=1/C22H19N5/c1-3-5-15-8-17(12-24-11-15)16-6-4-7-18(9-16)22(2)10-20-19(21(23)27-22)13-25-14-26-20/h4,6-9,11-14H,10H2,1-2H3,(H2,23,27)/t22-/s2
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US Patent
>1.00E+3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365595
PNG
(US9868738, Example 31)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(C)Cc2nc(ncc2C(=N)N1)C1CC1
Show InChI InChI=1/C25H23N5/c1-3-5-16-10-19(14-27-13-16)18-6-4-7-20(11-18)25(2)12-22-21(23(26)30-25)15-28-24(29-22)17-8-9-17/h4,6-7,10-11,13-15,17H,8-9,12H2,1-2H3,(H2,26,30)/t25-/s2
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US Patent
>1.00E+3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365377
PNG
(US9868738, Example 1)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1/C19H15N5S/c1-19(7-16-15(18(21)24-19)9-22-11-23-16)17-6-14(10-25-17)13-4-2-3-12(5-13)8-20/h2-6,9-11H,7H2,1H3,(H2,21,24)/t19-/s2
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US Patent
>1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365491
PNG
(US9868738, Example 3)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(C)Cc2ncncc2C(=N)N1
Show InChI InChI=1/C22H19N5/c1-3-5-15-8-17(12-24-11-15)16-6-4-7-18(9-16)22(2)10-20-19(21(23)27-22)13-25-14-26-20/h4,6-9,11-14H,10H2,1-2H3,(H2,23,27)/t22-/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365574
PNG
(US9868738, Example 10)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cccnc1
Show InChI InChI=1/C19H16FN5/c1-19(8-17-14(18(21)25-19)10-23-11-24-17)15-7-12(4-5-16(15)20)13-3-2-6-22-9-13/h2-7,9-11H,8H2,1H3,(H2,21,25)/t19-/s2
PDB

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US Patent
1.18E+3n/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 US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365570
PNG
(US9868738, Example 6)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C21H16F4N4/c1-20(9-18-15(19(26)29-20)10-27-11-28-18)16-8-13(5-6-17(16)22)12-3-2-4-14(7-12)21(23,24)25/h2-8,10-11H,9H2,1H3,(H2,26,29)/t20-/s2
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3.04E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9868738 (2018)

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


(Homo sapiens (Human))
BDBM365571
PNG
(US9868738, Example 7)
Show SMILES C[C@]1(Cc2ncncc2C(=N)N1)c1cc(ccc1F)-c1cncnc1
Show InChI InChI=1/C18H15FN6/c1-18(5-16-13(17(20)25-18)8-23-10-24-16)14-4-11(2-3-15(14)19)12-6-21-9-22-7-12/h2-4,6-10H,5H2,1H3,(H2,20,25)/t18-/s2
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US Patent
3.46E+3n/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 US9868738 (2018)

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