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Patent code US9422255

Compile Data Set for Download or QSAR
Found 40 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))
BDBM242931
PNG
(US9422255, 9a)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/m0/s1
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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))
BDBM242918
PNG
(US9422255, 1a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1
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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))
BDBM242936
PNG
(US9422255, 12a)
Show SMILES COCCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/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))
BDBM242927
PNG
(US9422255, 6a)
Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1
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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))
BDBM242934
PNG
(US9422255, 11a)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/m0/s1
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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))
BDBM242920
PNG
(US9422255, 2a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C20H25F2N5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1
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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))
BDBM242935
PNG
(US9422255, 11b)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/m0/s1
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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))
BDBM242937
PNG
(US9422255, 12b)
Show SMILES COCCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1
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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))
BDBM242935
PNG
(US9422255, 11b)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242931
PNG
(US9422255, 9a)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242929
PNG
(US9422255, 7a)
Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C21H27F2N5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1
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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))
BDBM242934
PNG
(US9422255, 11a)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242918
PNG
(US9422255, 1a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242932
PNG
(US9422255, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/m0/s1
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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))
BDBM242936
PNG
(US9422255, 12a)
Show SMILES COCCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242919
PNG
(US9422255, 1b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1
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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))
BDBM242930
PNG
(US9422255, 8a)
Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C22H27FN6O2S/c1-5-27-32(31)13-22(4,29-20(25)21(32,2)3)16-10-15(7-8-17(16)23)28-19(30)18-9-6-14(11-24)12-26-18/h6-10,12,27,31H,5,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242937
PNG
(US9422255, 12b)
Show SMILES COCCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242932
PNG
(US9422255, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242927
PNG
(US9422255, 6a)
Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242922
PNG
(US9422255, 3a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F
Show InChI InChI=1S/C21H28FN5O3S/c1-20(2)19(23)27-21(3,12-31(20,29)24-4)15-10-13(6-8-16(15)22)26-18(28)17-9-7-14(30-5)11-25-17/h6-11,24,29H,12H2,1-5H3,(H2,23,27)(H,26,28)/t21-/m0/s1
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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))
BDBM242928
PNG
(US9422255, 6b)
Show SMILES CCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1
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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))
BDBM242930
PNG
(US9422255, 8a)
Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C22H27FN6O2S/c1-5-27-32(31)13-22(4,29-20(25)21(32,2)3)16-10-15(7-8-17(16)23)28-19(30)18-9-6-14(11-24)12-26-18/h6-10,12,27,31H,5,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1
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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 1


(Homo sapiens (Human))
BDBM242923
PNG
(US9422255, 4a)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F
Show InChI InChI=1S/C20H27FN6O3S/c1-19(2)18(22)27-20(3,11-31(19,29)23-4)13-8-12(6-7-14(13)21)26-17(28)15-9-25-16(30-5)10-24-15/h6-10,23,29H,11H2,1-5H3,(H2,22,27)(H,26,28)/t20-/m0/s1
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6n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242921
PNG
(US9422255, 2b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C20H25F2N5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM242928
PNG
(US9422255, 6b)
Show SMILES CCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1
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7n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242919
PNG
(US9422255, 1b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1
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8n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242920
PNG
(US9422255, 2a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C20H25F2N5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1
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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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242925
PNG
(US9422255, 5a)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)COC)ccc1F
Show InChI InChI=1S/C17H27FN4O3S/c1-16(2)15(19)22-17(3,10-26(16,24)20-4)12-8-11(6-7-13(12)18)21-14(23)9-25-5/h6-8,20,24H,9-10H2,1-5H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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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))
BDBM242922
PNG
(US9422255, 3a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F
Show InChI InChI=1S/C21H28FN5O3S/c1-20(2)19(23)27-21(3,12-31(20,29)24-4)15-10-13(6-8-16(15)22)26-18(28)17-9-7-14(30-5)11-25-17/h6-11,24,29H,12H2,1-5H3,(H2,23,27)(H,26,28)/t21-/m0/s1
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11n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242923
PNG
(US9422255, 4a)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F
Show InChI InChI=1S/C20H27FN6O3S/c1-19(2)18(22)27-20(3,11-31(19,29)23-4)13-8-12(6-7-14(13)21)26-17(28)15-9-25-16(30-5)10-24-15/h6-10,23,29H,11H2,1-5H3,(H2,22,27)(H,26,28)/t20-/m0/s1
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12n/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))
BDBM242924
PNG
(US9422255, 4b)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F
Show InChI InChI=1S/C20H27FN6O3S/c1-19(2)18(22)27-20(3,11-31(19,29)23-4)13-8-12(6-7-14(13)21)26-17(28)15-9-25-16(30-5)10-24-15/h6-10,23,29H,11H2,1-5H3,(H2,22,27)(H,26,28)/t20-/m0/s1
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14n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242929
PNG
(US9422255, 7a)
Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C21H27F2N5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1
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17n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242921
PNG
(US9422255, 2b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C20H25F2N5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1
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21n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242924
PNG
(US9422255, 4b)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F
Show InChI InChI=1S/C20H27FN6O3S/c1-19(2)18(22)27-20(3,11-31(19,29)23-4)13-8-12(6-7-14(13)21)26-17(28)15-9-25-16(30-5)10-24-15/h6-10,23,29H,11H2,1-5H3,(H2,22,27)(H,26,28)/t20-/m0/s1
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32n/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))
BDBM242926
PNG
(US9422255, 5b)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)COC)ccc1F
Show InChI InChI=1S/C17H27FN4O3S/c1-16(2)15(19)22-17(3,10-26(16,24)20-4)12-8-11(6-7-13(12)18)21-14(23)9-25-5/h6-8,20,24H,9-10H2,1-5H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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36n/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))
BDBM242933
PNG
(US9422255, 10a)
Show SMILES CN=S1(=O)C[C@](C)(NC(=N)[C@@]1(C)c1ccc(F)cc1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C25H24ClF2N5O2S/c1-24(14-36(35,30-3)25(2,23(29)33-24)15-4-7-17(27)8-5-15)19-12-18(9-10-20(19)28)32-22(34)21-11-6-16(26)13-31-21/h4-13H,14H2,1-3H3,(H2,29,33)(H,32,34)/t24-,25+,36?/m0/s1
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106n/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))
BDBM242925
PNG
(US9422255, 5a)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)COC)ccc1F
Show InChI InChI=1S/C17H27FN4O3S/c1-16(2)15(19)22-17(3,10-26(16,24)20-4)12-8-11(6-7-13(12)18)21-14(23)9-25-5/h6-8,20,24H,9-10H2,1-5H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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167n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242926
PNG
(US9422255, 5b)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)COC)ccc1F
Show InChI InChI=1S/C17H27FN4O3S/c1-16(2)15(19)22-17(3,10-26(16,24)20-4)12-8-11(6-7-13(12)18)21-14(23)9-25-5/h6-8,20,24H,9-10H2,1-5H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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228n/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 ul are preincubated with purified human BACE1 cata...


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


(Homo sapiens (Human))
BDBM242933
PNG
(US9422255, 10a)
Show SMILES CN=S1(=O)C[C@](C)(NC(=N)[C@@]1(C)c1ccc(F)cc1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C25H24ClF2N5O2S/c1-24(14-36(35,30-3)25(2,23(29)33-24)15-4-7-17(27)8-5-15)19-12-18(9-10-20(19)28)32-22(34)21-11-6-16(26)13-31-21/h4-13H,14H2,1-3H3,(H2,29,33)(H,32,34)/t24-,25+,36?/m0/s1
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290n/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 ul are preincubated with purified human BACE1 cata...


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