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Patent code US9416129

Compile Data Set for Download or QSAR

Found 244 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM242266
PNG
(US9416129, 44)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(n1)C1CC1
Show InChI InChI=1S/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-/m0/s1
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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....


Citation and Details
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=1S/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-/m0/s1
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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....


Citation and Details
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=1S/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-/m0/s1
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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....


Citation and Details
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=1S/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-/m0/s1
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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....


Citation and Details
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=1S/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-/m0/s1
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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....


Citation and Details
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=1S/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-/m0/s1
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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....


Citation and Details
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=1S/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-/m0/s1
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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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


Citation and Details
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=1S/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-/m0/s1
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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....


Citation and Details
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=1S/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-/m0/s1
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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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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-/m0/s1
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US Patent
0.870n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


Citation and Details
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=1S/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-/m0/s1
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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....


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


(Homo sapiens (Human))
BDBM242264
PNG
(US9416129, 42)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1noc(C)n1
Show InChI InChI=1S/C18H18FN5O3S2/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-/m0/s1
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1.10n/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....


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


(Homo sapiens (Human))
BDBM242271
PNG
(US9416129, 49)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1ccnc(c1)-c1nc(C)no1
Show InChI InChI=1S/C17H17ClN6O3S2/c1-9-21-15(27-23-9)12-6-10(4-5-20-12)13-7-11(18)14(28-13)17(2)8-29(25,26)24(3)16(19)22-17/h4-7H,8H2,1-3H3,(H2,19,22)/t17-/m0/s1
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1.10n/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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242254
PNG
(US9416129, 32)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cc(ccc1F)-c1nnco1
Show InChI InChI=1S/C17H15F2N5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(19)6-13(28-14)10-5-9(3-4-11(10)18)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
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US Patent
1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242251
PNG
(US9416129, 29)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1S/C17H15F2N5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(19)6-13(28-14)9-3-10(5-11(18)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242251
PNG
(US9416129, 29)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1S/C17H15F2N5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(19)6-13(28-14)9-3-10(5-11(18)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
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1.30n/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....


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


(Homo sapiens (Human))
BDBM242228
PNG
(US9416129, 6)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1ncco1
Show InChI InChI=1S/C18H17ClN4O3S2/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-/m0/s1
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1.40n/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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242223
PNG
(US9416129, 1)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1
Show InChI InChI=1S/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)15-22-20-9-26-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242284
PNG
(US9416129, 62)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H20ClN3O2S2/c1-21(13-29(26,27)25(2)20(23)24-21)19-17(22)12-18(28-19)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H2,23,24)/t21-/m0/s1
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1.60n/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....


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


(Homo sapiens (Human))
BDBM242282
PNG
(US9416129, 60)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-n1cccn1
Show InChI InChI=1S/C18H18ClN5O2S2/c1-18(11-28(25,26)23(2)17(20)22-18)16-14(19)10-15(27-16)12-5-3-6-13(9-12)24-8-4-7-21-24/h3-10H,11H2,1-2H3,(H2,20,22)/t18-/m0/s1
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1.60n/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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242224
PNG
(US9416129, 2)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1nnco1
Show InChI InChI=1S/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)15-22-20-9-26-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242253
PNG
(US9416129, 31)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(ccc1F)-c1nnco1
Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-11(18)6-13(28-14)10-5-9(3-4-12(10)19)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242233
PNG
(US9416129, 11)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1cnco1
Show InChI InChI=1S/C18H17ClN4O3S2/c1-18(9-28(24,25)23(2)17(20)22-18)16-13(19)7-15(27-16)12-5-3-4-11(6-12)14-8-21-10-26-14/h3-8,10H,9H2,1-2H3,(H2,20,22)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242233
PNG
(US9416129, 11)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1cnco1
Show InChI InChI=1S/C18H17ClN4O3S2/c1-18(9-28(24,25)23(2)17(20)22-18)16-13(19)7-15(27-16)12-5-3-4-11(6-12)14-8-21-10-26-14/h3-8,10H,9H2,1-2H3,(H2,20,22)/t18-/m0/s1
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2n/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....


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


(Homo sapiens (Human))
BDBM242239
PNG
(US9416129, 17)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1nnc(o1)C1CC1
Show InChI InChI=1S/C20H20ClN5O3S2/c1-20(10-31(27,28)26(2)19(22)23-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)18-25-24-17(29-18)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,23)/t20-/m0/s1
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2.20n/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....


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


(Homo sapiens (Human))
BDBM242272
PNG
(US9416129, 50)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1ccnc(c1)-c1nc(C)no1
Show InChI InChI=1S/C17H17FN6O3S2/c1-9-21-15(27-23-9)12-6-10(4-5-20-12)13-7-11(18)14(28-13)17(2)8-29(25,26)24(3)16(19)22-17/h4-7H,8H2,1-3H3,(H2,19,22)/t17-/m0/s1
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2.30n/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....


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


(Homo sapiens (Human))
BDBM242235
PNG
(US9416129, 13)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1ccno1
Show InChI InChI=1S/C18H17ClN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)16-13(19)9-15(27-16)12-5-3-4-11(8-12)14-6-7-21-26-14/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/m0/s1
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2.40n/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....


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


(Homo sapiens (Human))
BDBM242273
PNG
(US9416129, 51)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1ccnc(c1)-c1nc(no1)C1CC1
Show InChI InChI=1S/C19H19ClN6O3S2/c1-19(9-31(27,28)26(2)18(21)24-19)15-12(20)8-14(30-15)11-5-6-22-13(7-11)17-23-16(25-29-17)10-3-4-10/h5-8,10H,3-4,9H2,1-2H3,(H2,21,24)/t19-/m0/s1
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2.5n/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....


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


(Homo sapiens (Human))
BDBM242267
PNG
(US9416129, 45)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1noc(n1)C1CC1
Show InChI InChI=1S/C20H20FN5O3S2/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-/m0/s1
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3n/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....


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


(Homo sapiens (Human))
BDBM242234
PNG
(US9416129, 12)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1cnco1
Show InChI InChI=1S/C18H17FN4O3S2/c1-18(9-28(24,25)23(2)17(20)22-18)16-13(19)7-15(27-16)12-5-3-4-11(6-12)14-8-21-10-26-14/h3-8,10H,9H2,1-2H3,(H2,20,22)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242236
PNG
(US9416129, 14)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ccno1
Show InChI InChI=1S/C18H17FN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)16-13(19)9-15(27-16)12-5-3-4-11(8-12)14-6-7-21-26-14/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/m0/s1
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3.5n/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....


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


(Homo sapiens (Human))
BDBM242260
PNG
(US9416129, 38)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1nc(C)no1
Show InChI InChI=1S/C18H18FN5O3S2/c1-10-21-16(27-23-10)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-/m0/s1
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3.60n/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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242225
PNG
(US9416129, 3 | US9416129, 5)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cncc(c1)-c1nnco1
Show InChI InChI=1S/C16H15FN6O3S2/c1-16(7-28(24,25)23(2)15(18)21-16)13-11(17)4-12(27-13)9-3-10(6-19-5-9)14-22-20-8-26-14/h3-6,8H,7H2,1-2H3,(H2,18,21)/t16-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242234
PNG
(US9416129, 12)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1cnco1
Show InChI InChI=1S/C18H17FN4O3S2/c1-18(9-28(24,25)23(2)17(20)22-18)16-13(19)7-15(27-16)12-5-3-4-11(6-12)14-8-21-10-26-14/h3-8,10H,9H2,1-2H3,(H2,20,22)/t18-/m0/s1
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3.70n/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....


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


(Homo sapiens (Human))
BDBM242237
PNG
(US9416129, 15 | US9416129, 53)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1nnc(C)o1
Show InChI InChI=1S/C18H18ClN5O3S2/c1-10-22-23-16(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)21-18/h4-8H,9H2,1-3H3,(H2,20,21)/t18-/m0/s1
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3.80n/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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242254
PNG
(US9416129, 32)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cc(ccc1F)-c1nnco1
Show InChI InChI=1S/C17H15F2N5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(19)6-13(28-14)10-5-9(3-4-11(10)18)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
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3.90n/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....


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


(Homo sapiens (Human))
BDBM242238
PNG
(US9416129, 16)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1nnc(C)o1
Show InChI InChI=1S/C18H18FN5O3S2/c1-10-22-23-16(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)21-18/h4-8H,9H2,1-3H3,(H2,20,21)/t18-/m0/s1
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4.20n/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....


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


(Homo sapiens (Human))
BDBM242253
PNG
(US9416129, 31)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(ccc1F)-c1nnco1
Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-11(18)6-13(28-14)10-5-9(3-4-12(10)19)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
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4.20n/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....


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


(Homo sapiens (Human))
BDBM242240
PNG
(US9416129, 18)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1nnc(o1)C1CC1
Show InChI InChI=1S/C20H20FN5O3S2/c1-20(10-31(27,28)26(2)19(22)23-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)18-25-24-17(29-18)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,23)/t20-/m0/s1
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4.20n/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....


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


(Homo sapiens (Human))
BDBM242259
PNG
(US9416129, 37)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1nc(C)no1
Show InChI InChI=1S/C18H18ClN5O3S2/c1-10-21-16(27-23-10)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-/m0/s1
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4.60n/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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242228
PNG
(US9416129, 6)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1ncco1
Show InChI InChI=1S/C18H17ClN4O3S2/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-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242285
PNG
(US9416129, 63)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-n1nccn1
Show InChI InChI=1S/C17H17ClN6O2S2/c1-17(10-28(25,26)23(2)16(19)22-17)15-13(18)9-14(27-15)11-4-3-5-12(8-11)24-20-6-7-21-24/h3-9H,10H2,1-2H3,(H2,19,22)/t17-/m0/s1
UniProtKB/SwissProt

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UniChem
US Patent
4.70n/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....


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


(Homo sapiens (Human))
BDBM242245
PNG
(US9416129, 23)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1cnco1
Show InChI InChI=1S/C18H16ClFN4O3S2/c1-18(8-29(25,26)24(2)17(21)23-18)16-13(19)6-15(28-16)11-3-10(4-12(20)5-11)14-7-22-9-27-14/h3-7,9H,8H2,1-2H3,(H2,21,23)/t18-/m0/s1
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4.80n/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....


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


(Homo sapiens (Human))
BDBM242247
PNG
(US9416129, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cc(F)cc(c1)-c1cnco1
Show InChI InChI=1S/C18H16F2N4O3S2/c1-18(8-29(25,26)24(2)17(21)23-18)16-13(20)6-15(28-16)11-3-10(4-12(19)5-11)14-7-22-9-27-14/h3-7,9H,8H2,1-2H3,(H2,21,23)/t18-/m0/s1
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4.80n/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....


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242255
PNG
(US9416129, 33)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1ccc(F)c(c1)-c1nnco1
Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-11(18)6-13(28-14)9-3-4-12(19)10(5-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
PDB
MMDB

KEGG

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5.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


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


(Homo sapiens (Human))
BDBM242248
PNG
(US9416129, 26)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1ncc(s1)-c1cccc(c1)-c1ncco1
Show InChI InChI=1S/C17H17N5O3S2/c1-17(10-27(23,24)22(2)16(18)21-17)15-20-9-13(26-15)11-4-3-5-12(8-11)14-19-6-7-25-14/h3-9H,10H2,1-2H3,(H2,18,21)/t17-/m0/s1
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US Patent
5.70n/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....


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


(Homo sapiens (Human))
BDBM242223
PNG
(US9416129, 1)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1
Show InChI InChI=1S/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)15-22-20-9-26-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1
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6n/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....


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