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Patent code US9499502

Compile Data Set for Download or QSAR

Found 733 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 1


(Homo sapiens (Human))
BDBM258901
PNG
(US9499502, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H20FN5O3S/c1-19(2)18(23)26-20(3,11-30(19,28)29)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10H,11H2,1-3H3,(H2,23,26)(H,25,27)/t20-/m0/s1
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US Patent
<0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258899
PNG
(US9499502, 9)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C19H19Cl2FN4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-14(12)22)25-16(27)15-13(21)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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<0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258897
PNG
(US9499502, 7)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F
Show InChI InChI=1S/C19H19ClF2N4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258902
PNG
(US9499502, 9c)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H21F3N4O4S/c1-19(2)17(24)27-20(3,10-32(19,29)30)13-8-11(4-6-14(13)21)26-16(28)15-7-5-12(9-25-15)31-18(22)23/h4-9,18H,10H2,1-3H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258909
PNG
(US9499502, 9j)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C18H20F3N5O3S/c1-17(2)15(22)24-18(3,9-30(17,28)29)11-8-10(4-5-12(11)19)23-14(27)13-6-7-26(25-13)16(20)21/h4-8,16H,9H2,1-3H3,(H2,22,24)(H,23,27)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258893
PNG
(US9499502, 3)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1
Show InChI InChI=1S/C19H22FN5O4S/c1-18(2)17(21)25-19(3,10-30(18,27)28)12-7-11(5-6-13(12)20)24-16(26)14-8-23-15(29-4)9-22-14/h5-9H,10H2,1-4H3,(H2,21,25)(H,24,26)/t19-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258896
PNG
(US9499502, 6)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C20H20F4N4O3S/c1-18(2)17(25)28-19(3,10-32(18,30)31)13-8-12(5-6-14(13)21)27-16(29)15-7-4-11(9-26-15)20(22,23)24/h4-9H,10H2,1-3H3,(H2,25,28)(H,27,29)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258904
PNG
(US9499502, 9e)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2cnc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H19F4N5O3S/c1-17(2)16(24)28-18(3,9-32(17,30)31)11-6-10(4-5-12(11)20)27-15(29)13-7-26-14(8-25-13)19(21,22)23/h4-8H,9H2,1-3H3,(H2,24,28)(H,27,29)/t18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258892
PNG
(US9499502, 2)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F
Show InChI InChI=1S/C19H19F3N4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258895
PNG
(US9499502, 5)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H20ClFN4O3S/c1-18(2)17(22)25-19(3,10-29(18,27)28)13-8-12(5-6-14(13)21)24-16(26)15-7-4-11(20)9-23-15/h4-9H,10H2,1-3H3,(H2,22,25)(H,24,26)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258951
PNG
(US9499502, 9ba)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ncc(F)cc2F)cc(F)c1F
Show InChI InChI=1S/C19H18F4N4O3S/c1-18(2)17(24)27-19(3,8-31(18,29)30)11-5-10(6-12(21)14(11)23)26-16(28)15-13(22)4-9(20)7-25-15/h4-7H,8H2,1-3H3,(H2,24,27)(H,26,28)/t19-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


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


(Homo sapiens (Human))
BDBM258891
PNG
(US9499502, 1)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C19H20F2N4O3S/c1-18(2)17(22)25-19(3,10-29(18,27)28)13-8-12(5-6-14(13)21)24-16(26)15-7-4-11(20)9-23-15/h4-9H,10H2,1-3H3,(H2,22,25)(H,24,26)/t19-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259066
PNG
(US9499502, 9ee-a)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(=N)N1)c1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C24H22F4N6O4S/c1-22(15-9-14(4-5-16(15)25)33-20(35)17-10-32-19(38-3)11-31-17)12-39(36,37)23(2,21(29)34-22)18-8-13(6-7-30-18)24(26,27)28/h4-11H,12H2,1-3H3,(H2,29,34)(H,33,35)/t22-,23+/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258997
PNG
(US9499502, 9cs-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(CC2CCOCC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C24H28ClFN4O4S/c1-23(14-35(32,33)24(2,22(27)30-23)12-15-7-9-34-10-8-15)18-11-17(4-5-19(18)26)29-21(31)20-6-3-16(25)13-28-20/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H2,27,30)(H,29,31)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259064
PNG
(US9499502, 9ed-a | US9499502, 9ed-b)
Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(=N)N1)c1cc(ccn1)C(F)(F)F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C24H20F5N5O3S/c1-22(16-10-15(4-5-17(16)26)33-20(35)18-6-3-14(25)11-32-18)12-38(36,37)23(2,21(30)34-22)19-9-13(7-8-31-19)24(27,28)29/h3-11H,12H2,1-2H3,(H2,30,34)(H,33,35)/t22-,23-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258906
PNG
(US9499502, 9g)
Show SMILES Cc1nc(no1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1
Show InChI InChI=1S/C17H20FN5O4S/c1-9-20-13(23-27-9)14(24)21-10-5-6-12(18)11(7-10)17(4)8-28(25,26)16(2,3)15(19)22-17/h5-7H,8H2,1-4H3,(H2,19,22)(H,21,24)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259012
PNG
(US9499502, 9db-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(=N)N1)c1cccc(F)c1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C24H21ClF2N4O3S/c1-23(13-35(33,34)24(2,22(28)31-23)14-4-3-5-16(26)10-14)18-11-17(7-8-19(18)27)30-21(32)20-9-6-15(25)12-29-20/h3-12H,13H2,1-2H3,(H2,28,31)(H,30,32)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258996
PNG
(US9499502, 9cr-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(CC2CCOCC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C24H28F2N4O4S/c1-23(14-35(32,33)24(2,22(27)30-23)12-15-7-9-34-10-8-15)18-11-17(4-5-19(18)26)29-21(31)20-6-3-16(25)13-28-20/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H2,27,30)(H,29,31)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259050
PNG
(US9499502, 9dw-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CCC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C22H24ClFN4O3S/c1-21(12-32(30,31)22(2,20(25)28-21)13-4-3-5-13)16-10-15(7-8-17(16)24)27-19(29)18-9-6-14(23)11-26-18/h6-11,13H,3-5,12H2,1-2H3,(H2,25,28)(H,27,29)/t21-,22-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259020
PNG
(US9499502, 9df-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(=N)N1)c1ccc(F)cc1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C24H21F3N4O3S/c1-23(13-35(33,34)24(2,22(28)31-23)14-3-5-15(25)6-4-14)18-11-17(8-9-19(18)27)30-21(32)20-10-7-16(26)12-29-20/h3-12H,13H2,1-2H3,(H2,28,31)(H,30,32)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258910
PNG
(US9499502, 9p)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2cnc(OCC3CC3)cn2)ccc1F
Show InChI InChI=1S/C22H26FN5O4S/c1-21(2)20(24)28-22(3,12-33(21,30)31)15-8-14(6-7-16(15)23)27-19(29)17-9-26-18(10-25-17)32-11-13-4-5-13/h6-10,13H,4-5,11-12H2,1-3H3,(H2,24,28)(H,27,29)/t22-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258907
PNG
(US9499502, 9h)
Show SMILES Cc1noc(n1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1
Show InChI InChI=1S/C17H20FN5O4S/c1-9-20-14(27-23-9)13(24)21-10-5-6-12(18)11(7-10)17(4)8-28(25,26)16(2,3)15(19)22-17/h5-7H,8H2,1-4H3,(H2,19,22)(H,21,24)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259014
PNG
(US9499502, 9dc-a)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@](C)(C(=N)N1)c1cccc(F)c1
Show InChI InChI=1S/C25H24F2N4O4S/c1-24(14-36(33,34)25(2,23(28)31-24)15-5-4-6-16(26)11-15)19-12-17(7-9-20(19)27)30-22(32)21-10-8-18(35-3)13-29-21/h4-13H,14H2,1-3H3,(H2,28,31)(H,30,32)/t24-,25-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259046
PNG
(US9499502, 9dt-a)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(C2CCOCC2)C(=N)N1
Show InChI InChI=1S/C24H29FN4O5S/c1-23(14-35(31,32)24(2,22(26)29-23)15-8-10-34-11-9-15)18-12-16(4-6-19(18)25)28-21(30)20-7-5-17(33-3)13-27-20/h4-7,12-13,15H,8-11,14H2,1-3H3,(H2,26,29)(H,28,30)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

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Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258956
PNG
(US9499502, 9bg)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)cc(F)c1F
Show InChI InChI=1S/C20H19F2N5O3S/c1-19(2)18(24)27-20(3,10-31(19,29)30)13-6-12(7-14(21)16(13)22)26-17(28)15-5-4-11(8-23)9-25-15/h4-7,9H,10H2,1-3H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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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...


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


(Homo sapiens (Human))
BDBM258916
PNG
(US9499502, 9o)
Show SMILES COc1cnc(C(=O)Nc2cc(F)c(F)c(c2)[C@]2(C)CS(=O)(=O)C(C)(C)C(=N)N2)c(F)c1
Show InChI InChI=1S/C20H21F3N4O4S/c1-19(2)18(24)27-20(3,9-32(19,29)30)12-5-10(6-13(21)15(12)23)26-17(28)16-14(22)7-11(31-4)8-25-16/h5-8H,9H2,1-4H3,(H2,24,27)(H,26,28)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258919
PNG
(US9499502, 9t)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)cc(Cl)c1F
Show InChI InChI=1S/C19H19Cl2FN4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-6-11(7-13(21)15(12)22)25-16(27)14-5-4-10(20)8-24-14/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259047
PNG
(US9499502, 9du-a)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(C2CCOCC2)C(=N)N1
Show InChI InChI=1S/C23H28FN5O5S/c1-22(13-35(31,32)23(2,21(25)29-22)14-6-8-34-9-7-14)16-10-15(4-5-17(16)24)28-20(30)18-11-27-19(33-3)12-26-18/h4-5,10-12,14H,6-9,13H2,1-3H3,(H2,25,29)(H,28,30)/t22-,23-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259056
PNG
(US9499502, 9dz-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CCC2)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C23H24F4N4O3S/c1-21(12-35(33,34)22(2,20(28)31-21)13-4-3-5-13)16-10-15(7-8-17(16)24)30-19(32)18-9-6-14(11-29-18)23(25,26)27/h6-11,13H,3-5,12H2,1-2H3,(H2,28,31)(H,30,32)/t21-,22-/m0/s1
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Merck Sharp & Dohme Corp.

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Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259045
PNG
(US9499502, 9ds-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CCOCC2)C(=N)N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C23H26F2N4O4S/c1-22(13-34(31,32)23(2,21(26)29-22)14-7-9-33-10-8-14)17-11-16(4-5-18(17)25)28-20(30)19-6-3-15(24)12-27-19/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,26,29)(H,28,30)/t22-,23-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259018
PNG
(US9499502, 9de-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(=N)N1)c1cccc(F)c1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C25H21F5N4O3S/c1-23(13-38(36,37)24(2,22(31)34-23)14-4-3-5-16(26)10-14)18-11-17(7-8-19(18)27)33-21(35)20-9-6-15(12-32-20)25(28,29)30/h3-12H,13H2,1-2H3,(H2,31,34)(H,33,35)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

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Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259010
PNG
(US9499502, 9da-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(=N)N1)c1cccc(F)c1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C24H21F3N4O3S/c1-23(13-35(33,34)24(2,22(28)31-23)14-4-3-5-15(25)10-14)18-11-17(7-8-19(18)27)30-21(32)20-9-6-16(26)12-29-20/h3-12H,13H2,1-2H3,(H2,28,31)(H,30,32)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

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Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258911
PNG
(US9499502, 9q)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F
Show InChI InChI=1S/C19H20F3N5O3S/c1-18(2)17(23)27-19(3,9-31(18,29)30)11-6-10(4-5-12(11)20)26-16(28)14-8-24-13(7-25-14)15(21)22/h4-8,15H,9H2,1-3H3,(H2,23,27)(H,26,28)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258998
PNG
(US9499502, 9ct-a)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(CC2CCOCC2)C(=N)N1
Show InChI InChI=1S/C24H30FN5O5S/c1-23(14-36(32,33)24(2,22(26)30-23)11-15-6-8-35-9-7-15)17-10-16(4-5-18(17)25)29-21(31)19-12-28-20(34-3)13-27-19/h4-5,10,12-13,15H,6-9,11,14H2,1-3H3,(H2,26,30)(H,29,31)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259016
PNG
(US9499502, 9dd-a)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@](C)(C(=N)N1)c1cccc(F)c1
Show InChI InChI=1S/C24H23F2N5O4S/c1-23(13-36(33,34)24(2,22(27)31-23)14-5-4-6-15(25)9-14)17-10-16(7-8-18(17)26)30-21(32)19-11-29-20(35-3)12-28-19/h4-12H,13H2,1-3H3,(H2,27,31)(H,30,32)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259034
PNG
(US9499502, 9dm-a)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(CC=C)C(=N)N1
Show InChI InChI=1S/C21H24FN5O4S/c1-5-8-21(3)19(23)27-20(2,12-32(21,29)30)14-9-13(6-7-15(14)22)26-18(28)16-10-25-17(31-4)11-24-16/h5-7,9-11H,1,8,12H2,2-4H3,(H2,23,27)(H,26,28)/t20-,21-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258941
PNG
(US9499502, 9ap)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2cocn2)ccc1F
Show InChI InChI=1S/C17H19FN4O4S/c1-16(2)15(19)22-17(3,8-27(16,24)25)11-6-10(4-5-12(11)18)21-14(23)13-7-26-9-20-13/h4-7,9H,8H2,1-3H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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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...


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


(Homo sapiens (Human))
BDBM258957
PNG
(US9499502, 9bh)
Show SMILES Cc1ccc(nc1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1
Show InChI InChI=1S/C20H22F2N4O3S/c1-11-5-6-15(24-9-11)17(27)25-12-7-13(16(22)14(21)8-12)20(4)10-30(28,29)19(2,3)18(23)26-20/h5-9H,10H2,1-4H3,(H2,23,26)(H,25,27)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

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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...


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


(Homo sapiens (Human))
BDBM259028
PNG
(US9499502, 9dj-a)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(CC2CC2)C(=N)N1
Show InChI InChI=1S/C23H27FN4O4S/c1-22(13-33(30,31)23(2,21(25)28-22)11-14-4-5-14)17-10-15(6-8-18(17)24)27-20(29)19-9-7-16(32-3)12-26-19/h6-10,12,14H,4-5,11,13H2,1-3H3,(H2,25,28)(H,27,29)/t22-,23-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259026
PNG
(US9499502, 9di-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(CC2CC2)C(=N)N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C22H24ClFN4O3S/c1-21(12-32(30,31)22(2,20(25)28-21)10-13-3-4-13)16-9-15(6-7-17(16)24)27-19(29)18-8-5-14(23)11-26-18/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,25,28)(H,27,29)/t21-,22-/m0/s1
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Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258913
PNG
(US9499502, 9l)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F
Show InChI InChI=1S/C19H19ClF2N4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-6-11(7-13(21)15(12)22)25-16(27)14-5-4-10(20)8-24-14/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259032
PNG
(US9499502, 9dl-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(CC2CC2)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C23H24F4N4O3S/c1-21(12-35(33,34)22(2,20(28)31-21)10-13-3-4-13)16-9-15(6-7-17(16)24)30-19(32)18-8-5-14(11-29-18)23(25,26)27/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,28,31)(H,30,32)/t21-,22-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259002
PNG
(US9499502, 9cw-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(=N)N1)c1ccccn1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C23H21ClFN5O3S/c1-22(13-34(32,33)23(2,21(26)30-22)19-5-3-4-10-27-19)16-11-15(7-8-17(16)25)29-20(31)18-9-6-14(24)12-28-18/h3-12H,13H2,1-2H3,(H2,26,30)(H,29,31)/t22-,23-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258922
PNG
(US9499502, 9w)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(Cl)c(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1
Show InChI InChI=1S/C19H21ClFN5O4S/c1-18(2)17(22)26-19(3,9-31(18,28)29)11-5-10(6-12(20)15(11)21)25-16(27)13-7-24-14(30-4)8-23-13/h5-8H,9H2,1-4H3,(H2,22,26)(H,25,27)/t19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259022
PNG
(US9499502, 9dg-a)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@](C)(C(=N)N1)c1ccc(F)cc1
Show InChI InChI=1S/C24H23F2N5O4S/c1-23(13-36(33,34)24(2,22(27)31-23)14-4-6-15(25)7-5-14)17-10-16(8-9-18(17)26)30-21(32)19-11-29-20(35-3)12-28-19/h4-12H,13H2,1-3H3,(H2,27,31)(H,30,32)/t23-,24-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258900
PNG
(US9499502, 9a)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1
Show InChI InChI=1S/C20H23FN4O4S/c1-19(2)18(22)25-20(3,11-30(19,27)28)14-9-12(5-7-15(14)21)24-17(26)16-8-6-13(29-4)10-23-16/h5-10H,11H2,1-4H3,(H2,22,25)(H,24,26)/t20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM259169
PNG
(US9499502, 27bk-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(CC(F)(F)F)C(=N)N1)c1sc(cc1F)-c1cccc(c1)-c1nnco1
Show InChI InChI=1S/C20H18F4N4O3S2/c1-18(9-33(29,30)19(2,17(25)27-18)8-20(22,23)24)15-13(21)7-14(32-15)11-4-3-5-12(6-11)16-28-26-10-31-16/h3-7,10H,8-9H2,1-2H3,(H2,25,27)/t18-,19-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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


(Homo sapiens (Human))
BDBM258970
PNG
(US9499502, 9bu)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2cocn2)cc(F)c1F
Show InChI InChI=1S/C17H18F2N4O4S/c1-16(2)15(20)23-17(3,7-28(16,25)26)10-4-9(5-11(18)13(10)19)22-14(24)12-6-27-8-21-12/h4-6,8H,7H2,1-3H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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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...


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


(Homo sapiens (Human))
BDBM259205
PNG
(US9499502, 30b)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(Nc2noc3cc(F)cnc23)ccc1F
Show InChI InChI=1S/C19H19F2N5O3S/c1-18(2)17(22)25-19(3,9-30(18,27)28)12-7-11(4-5-13(12)21)24-16-15-14(29-26-16)6-10(20)8-23-15/h4-8H,9H2,1-3H3,(H2,22,25)(H,24,26)/t19-/m0/s1
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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...


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


(Homo sapiens (Human))
BDBM258917
PNG
(US9499502, 9r)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2cnc(cn2)C(F)F)cc(F)c1F
Show InChI InChI=1S/C19H19F4N5O3S/c1-18(2)17(24)28-19(3,8-32(18,30)31)10-4-9(5-11(20)14(10)21)27-16(29)13-7-25-12(6-26-13)15(22)23/h4-7,15H,8H2,1-3H3,(H2,24,28)(H,27,29)/t19-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


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