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Compile Data Set for Download or QSAR

Found 72 hits Enz. Inhib. hit(s) with all data for entry = 8442   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Beta-secretase 2


(Homo sapiens (Human))		BDBM249123
PNG
(US9453034, 42)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)c2ccc(cc2)[N+]([O-])=O)C(=N)N1 |r|
Show InChI InChI=1S/C26H25FN6O6S/c1-25(20-11-16(3-9-21(20)27)30-23(34)22-10-8-19(39-2)12-29-22)15-40(37,38)26(24(28)31-25)13-32(14-26)17-4-6-18(7-5-17)33(35)36/h3-12H,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t25-/m0/s1
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US Patent
 0.320 -55.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249091
PNG
(US9453034, 5)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C20H21ClFN5O3S/c1-19(11-31(29,30)20(18(23)26-19)9-27(2)10-20)14-7-13(4-5-15(14)22)25-17(28)16-6-3-12(21)8-24-16/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,28)/t19-/m0/s1
PDB

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US Patent
 0.400 -54.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249100
PNG
(US9453034, 12b)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F |r|
Show InChI InChI=1S/C22H21F3N6O3S/c1-21(11-35(33,34)22(20(27)30-21)9-31(2)10-22)15-6-13(3-4-16(15)23)29-19(32)17-14(18(24)25)5-12(7-26)8-28-17/h3-6,8,18H,9-11H2,1-2H3,(H2,27,30)(H,29,32)/t21-/m0/s1
PDB

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US Patent
 0.5 -54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249121
PNG
(US9453034, 40)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(Cc3ccccc3)C2)C(=N)N1 |r|
Show InChI InChI=1S/C27H28FN5O4S/c1-26(21-12-19(8-10-22(21)28)31-24(34)23-11-9-20(37-2)13-30-23)17-38(35,36)27(25(29)32-26)15-33(16-27)14-18-6-4-3-5-7-18/h3-13H,14-17H2,1-2H3,(H2,29,32)(H,31,34)/t26-/m0/s1
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US Patent
 0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249099
PNG
(US9453034, 12a)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C2CC2)C#N)ccc1F |r|
Show InChI InChI=1S/C24H25FN6O3S/c1-23(13-35(33,34)24(22(27)30-23)11-31(2)12-24)18-8-16(5-6-19(18)25)29-21(32)20-17(15-3-4-15)7-14(9-26)10-28-20/h5-8,10,15H,3-4,11-13H2,1-2H3,(H2,27,30)(H,29,32)/t23-/m0/s1
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 0.800 -52.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249095
PNG
(US9453034, 9)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@]2(C)CS(=O)(=O)C3(CN(C)C3)C(=N)N2)c(C)c1 |r|
Show InChI InChI=1S/C22H26FN5O4S/c1-13-7-15(32-4)9-25-18(13)19(29)26-14-5-6-17(23)16(8-14)21(2)12-33(30,31)22(20(24)27-21)10-28(3)11-22/h5-9H,10-12H2,1-4H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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US Patent
 0.900 -52.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249097
PNG
(US9453034, 11)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C)C#N)ccc1F |r|
Show InChI InChI=1S/C22H23FN6O3S/c1-13-6-14(8-24)9-26-18(13)19(30)27-15-4-5-17(23)16(7-15)21(2)12-33(31,32)22(20(25)28-21)10-29(3)11-22/h4-7,9H,10-12H2,1-3H3,(H2,25,28)(H,27,30)/t21-/m0/s1
PDB

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US Patent
 1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249118
PNG
(US9453034, 37)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)C(C)=O)C(=N)N1 |r|
Show InChI InChI=1S/C22H24FN5O5S/c1-13(29)28-10-22(11-28)20(24)27-21(2,12-34(22,31)32)16-8-14(4-6-17(16)23)26-19(30)18-7-5-15(33-3)9-25-18/h4-9H,10-12H2,1-3H3,(H2,24,27)(H,26,30)/t21-/m0/s1
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US Patent
 1.10 -52.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249088
PNG
(US9453034, 2)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1S/C20H21F2N5O3S/c1-19(11-31(29,30)20(18(23)26-19)9-27(2)10-20)14-7-13(4-5-15(14)22)25-17(28)16-6-3-12(21)8-24-16/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,28)/t19-/m0/s1
PDB

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US Patent
 1.20 -51.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249099
PNG
(US9453034, 12a)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C2CC2)C#N)ccc1F |r|
Show InChI InChI=1S/C24H25FN6O3S/c1-23(13-35(33,34)24(22(27)30-23)11-31(2)12-24)18-8-16(5-6-19(18)25)29-21(32)20-17(15-3-4-15)7-14(9-26)10-28-20/h5-8,10,15H,3-4,11-13H2,1-2H3,(H2,27,30)(H,29,32)/t23-/m0/s1
PDB
MMDB

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US Patent
 1.30 -51.6n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249097
PNG
(US9453034, 11)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C)C#N)ccc1F |r|
Show InChI InChI=1S/C22H23FN6O3S/c1-13-6-14(8-24)9-26-18(13)19(30)27-15-4-5-17(23)16(7-15)21(2)12-33(31,32)22(20(25)28-21)10-29(3)11-22/h4-7,9H,10-12H2,1-3H3,(H2,25,28)(H,27,30)/t21-/m0/s1
PDB
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US Patent
 1.30 -51.6n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249100
PNG
(US9453034, 12b)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F |r|
Show InChI InChI=1S/C22H21F3N6O3S/c1-21(11-35(33,34)22(20(27)30-21)9-31(2)10-22)15-6-13(3-4-16(15)23)29-19(32)17-14(18(24)25)5-12(7-26)8-28-17/h3-6,8,18H,9-11H2,1-2H3,(H2,27,30)(H,29,32)/t21-/m0/s1
PDB
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US Patent
 1.40 -51.4n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249123
PNG
(US9453034, 42)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)c2ccc(cc2)[N+]([O-])=O)C(=N)N1 |r|
Show InChI InChI=1S/C26H25FN6O6S/c1-25(20-11-16(3-9-21(20)27)30-23(34)22-10-8-19(39-2)12-29-22)15-40(37,38)26(24(28)31-25)13-32(14-26)17-4-6-18(7-5-17)33(35)36/h3-12H,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t25-/m0/s1
PDB
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 1.40 -51.4n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249087
PNG
(US9453034, 1)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r|
Show InChI InChI=1S/C21H21FN6O3S/c1-20(12-32(30,31)21(19(24)27-20)10-28(2)11-21)15-7-14(4-5-16(15)22)26-18(29)17-6-3-13(8-23)9-25-17/h3-7,9H,10-12H2,1-2H3,(H2,24,27)(H,26,29)/t20-/m0/s1
PDB

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US Patent
 1.40 -51.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249094
PNG
(US9453034, 8)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F |r|
Show InChI InChI=1S/C21H23F2N5O4S/c1-20(11-33(30,31)21(19(24)27-20)9-28(2)10-21)15-7-13(3-5-16(15)23)26-18(29)17-6-4-14(8-25-17)32-12-22/h3-8H,9-12H2,1-2H3,(H2,24,27)(H,26,29)/t20-/m0/s1
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US Patent
 1.5 -51.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249089
PNG
(US9453034, 3)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C)C2)C(=N)N1 |r|
Show InChI InChI=1S/C21H24FN5O4S/c1-20(12-32(29,30)21(19(23)26-20)10-27(2)11-21)15-8-13(4-6-16(15)22)25-18(28)17-7-5-14(31-3)9-24-17/h4-9H,10-12H2,1-3H3,(H2,23,26)(H,25,28)/t20-/m0/s1
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US Patent
 1.60 -51.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249118
PNG
(US9453034, 37)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)C(C)=O)C(=N)N1 |r|
Show InChI InChI=1S/C22H24FN5O5S/c1-13(29)28-10-22(11-28)20(24)27-21(2,12-34(22,31)32)16-8-14(4-6-17(16)23)26-19(30)18-7-5-15(33-3)9-25-18/h4-9H,10-12H2,1-3H3,(H2,24,27)(H,26,30)/t21-/m0/s1
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 1.60 -51.0n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249087
PNG
(US9453034, 1)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r|
Show InChI InChI=1S/C21H21FN6O3S/c1-20(12-32(30,31)21(19(24)27-20)10-28(2)11-21)15-7-14(4-5-16(15)22)26-18(29)17-6-3-13(8-23)9-25-17/h3-7,9H,10-12H2,1-2H3,(H2,24,27)(H,26,29)/t20-/m0/s1
PDB
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 1.70 -50.9n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249120
PNG
(US9453034, 39)
Show SMILES CNC(=O)N1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F |r|
Show InChI InChI=1S/C22H25FN6O5S/c1-21(12-35(32,33)22(19(24)28-21)10-29(11-22)20(31)25-2)15-8-13(4-6-16(15)23)27-18(30)17-7-5-14(34-3)9-26-17/h4-9H,10-12H2,1-3H3,(H2,24,28)(H,25,31)(H,27,30)/t21-/m0/s1
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US Patent
 1.70 -50.9n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249117
PNG
(US9453034, 36e)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CNC2)C(=N)N1)C#N |r|
Show InChI InChI=1S/C21H21FN6O3S/c1-12-5-13(7-23)8-26-17(12)18(29)27-14-3-4-16(22)15(6-14)20(2)11-32(30,31)21(9-25-10-21)19(24)28-20/h3-6,8,25H,9-11H2,1-2H3,(H2,24,28)(H,27,29)/t20-/m0/s1
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 1.80 -50.7n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249091
PNG
(US9453034, 5)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C20H21ClFN5O3S/c1-19(11-31(29,30)20(18(23)26-19)9-27(2)10-20)14-7-13(4-5-15(14)22)25-17(28)16-6-3-12(21)8-24-16/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,28)/t19-/m0/s1
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 2.20 -50.2n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249119
PNG
(US9453034, 38)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)S(C)(=O)=O)C(=N)N1 |r|
Show InChI InChI=1S/C21H24FN5O6S2/c1-20(12-35(31,32)21(19(23)26-20)10-27(11-21)34(3,29)30)15-8-13(4-6-16(15)22)25-18(28)17-7-5-14(33-2)9-24-17/h4-9H,10-12H2,1-3H3,(H2,23,26)(H,25,28)/t20-/m0/s1
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 2.30 -50.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249112
PNG
(US9453034, 36)
Show SMILES CC#CCOc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCN(C)CC2)C(=N)N1 |r|
Show InChI InChI=1S/C26H30FN5O4S/c1-4-5-14-36-19-7-9-22(29-16-19)23(33)30-18-6-8-21(27)20(15-18)25(2)17-37(34,35)26(24(28)31-25)10-12-32(3)13-11-26/h6-9,15-16H,10-14,17H2,1-3H3,(H2,28,31)(H,30,33)/t25-/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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249098
PNG
(US9453034, 12)
Show SMILES CC#CCOc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C)C2)C(=N)N1 |r|
Show InChI InChI=1S/C24H26FN5O4S/c1-4-5-10-34-17-7-9-20(27-12-17)21(31)28-16-6-8-19(25)18(11-16)23(2)15-35(32,33)24(22(26)29-23)13-30(3)14-24/h6-9,11-12H,10,13-15H2,1-3H3,(H2,26,29)(H,28,31)/t23-/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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249115
PNG
(US9453034, 36c)
Show SMILES C[C@]1(CS(=O)(=O)C2(CNC2)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r|
Show InChI InChI=1S/C20H19FN6O3S/c1-19(11-31(29,30)20(9-24-10-20)18(23)27-19)14-6-13(3-4-15(14)21)26-17(28)16-5-2-12(7-22)8-25-16/h2-6,8,24H,9-11H2,1H3,(H2,23,27)(H,26,28)/t19-/m0/s1
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 2.60 -49.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249093
PNG
(US9453034, 7)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r|
Show InChI InChI=1S/C21H22F3N5O4S/c1-20(11-34(31,32)21(18(25)28-20)9-29(2)10-21)14-7-12(3-5-15(14)22)27-17(30)16-6-4-13(8-26-16)33-19(23)24/h3-8,19H,9-11H2,1-2H3,(H2,25,28)(H,27,30)/t20-/m0/s1
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 2.70 -49.7n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249105
PNG
(US9453034, 29)
Show SMILES CN1CCC2(CC1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C22H25ClFN5O3S/c1-21(13-33(31,32)22(20(25)28-21)7-9-29(2)10-8-22)16-11-15(4-5-17(16)24)27-19(30)18-6-3-14(23)12-26-18/h3-6,11-12H,7-10,13H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1
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 3 -49.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249092
PNG
(US9453034, 6)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OC(F)(F)F)cn2)ccc1F |r|
Show InChI InChI=1S/C21H21F4N5O4S/c1-19(11-35(32,33)20(18(26)29-19)9-30(2)10-20)14-7-12(3-5-15(14)22)28-17(31)16-6-4-13(8-27-16)34-21(23,24)25/h3-8H,9-11H2,1-2H3,(H2,26,29)(H,28,31)/t19-/m0/s1
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 3.30 -49.2n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249115
PNG
(US9453034, 36c)
Show SMILES C[C@]1(CS(=O)(=O)C2(CNC2)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r|
Show InChI InChI=1S/C20H19FN6O3S/c1-19(11-31(29,30)20(9-24-10-20)18(23)27-19)14-6-13(3-4-15(14)21)26-17(28)16-5-2-12(7-22)8-25-16/h2-6,8,24H,9-11H2,1H3,(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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249117
PNG
(US9453034, 36e)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CNC2)C(=N)N1)C#N |r|
Show InChI InChI=1S/C21H21FN6O3S/c1-12-5-13(7-23)8-26-17(12)18(29)27-14-3-4-16(22)15(6-14)20(2)11-32(30,31)21(9-25-10-21)19(24)28-20/h3-6,8,25H,9-11H2,1-2H3,(H2,24,28)(H,27,29)/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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249093
PNG
(US9453034, 7)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r|
Show InChI InChI=1S/C21H22F3N5O4S/c1-20(11-34(31,32)21(18(25)28-20)9-29(2)10-21)14-7-12(3-5-15(14)22)27-17(30)16-6-4-13(8-26-16)33-19(23)24/h3-8,19H,9-11H2,1-2H3,(H2,25,28)(H,27,30)/t20-/m0/s1
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 4.30 -48.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249096
PNG
(US9453034, 10)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@]2(C)CS(=O)(=O)C3(CN(C)C3)C(=N)N2)c(C)n1 |r|
Show InChI InChI=1S/C21H25FN6O4S/c1-12-17(24-8-16(25-12)32-4)18(29)26-13-5-6-15(22)14(7-13)20(2)11-33(30,31)21(19(23)27-20)9-28(3)10-21/h5-8H,9-11H2,1-4H3,(H2,23,27)(H,26,29)/t20-/m0/s1
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 4.90 -48.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249094
PNG
(US9453034, 8)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F |r|
Show InChI InChI=1S/C21H23F2N5O4S/c1-20(11-33(30,31)21(19(24)27-20)9-28(2)10-21)15-7-13(3-5-16(15)23)26-18(29)17-6-4-14(8-25-17)32-12-22/h3-8H,9-12H2,1-2H3,(H2,24,27)(H,26,29)/t20-/m0/s1
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 4.90 -48.2n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249088
PNG
(US9453034, 2)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1S/C20H21F2N5O3S/c1-19(11-31(29,30)20(18(23)26-19)9-27(2)10-20)14-7-13(4-5-15(14)22)25-17(28)16-6-3-12(21)8-24-16/h3-8H,9-11H2,1-2H3,(H2,23,26)(H,25,28)/t19-/m0/s1
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 6.10 -47.7n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249090
PNG
(US9453034, 4)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C)C2)C(=N)N1 |r|
Show InChI InChI=1S/C20H23FN6O4S/c1-19(11-32(29,30)20(18(22)26-19)9-27(2)10-20)13-6-12(4-5-14(13)21)25-17(28)15-7-24-16(31-3)8-23-15/h4-8H,9-11H2,1-3H3,(H2,22,26)(H,25,28)/t19-/m0/s1
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 6.20 -47.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249089
PNG
(US9453034, 3)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C)C2)C(=N)N1 |r|
Show InChI InChI=1S/C21H24FN5O4S/c1-20(12-32(29,30)21(19(23)26-20)10-27(2)11-21)15-8-13(4-6-16(15)22)25-18(28)17-7-5-14(31-3)9-24-17/h4-9H,10-12H2,1-3H3,(H2,23,26)(H,25,28)/t20-/m0/s1
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 6.30 -47.6n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249102
PNG
(US9453034, 26)
Show SMILES CN1CCC2(CC1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1S/C22H25F2N5O3S/c1-21(13-33(31,32)22(20(25)28-21)7-9-29(2)10-8-22)16-11-15(4-5-17(16)24)27-19(30)18-6-3-14(23)12-26-18/h3-6,11-12H,7-10,13H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1
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US Patent
 6.40 -47.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249101
PNG
(US9453034, 25)
Show SMILES CN1CCC2(CC1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r|
Show InChI InChI=1S/C23H25FN6O3S/c1-22(14-34(32,33)23(21(26)29-22)7-9-30(2)10-8-23)17-11-16(4-5-18(17)24)28-20(31)19-6-3-15(12-25)13-27-19/h3-6,11,13H,7-10,14H2,1-2H3,(H2,26,29)(H,28,31)/t22-/m0/s1
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UniChem
US Patent
 6.40 -47.6n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249119
PNG
(US9453034, 38)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C2)S(C)(=O)=O)C(=N)N1 |r|
Show InChI InChI=1S/C21H24FN5O6S2/c1-20(12-35(31,32)21(19(23)26-20)10-27(11-21)34(3,29)30)15-8-13(4-6-16(15)22)25-18(28)17-7-5-14(33-2)9-24-17/h4-9H,10-12H2,1-3H3,(H2,23,26)(H,25,28)/t20-/m0/s1
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US Patent
 6.5 -47.5n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249120
PNG
(US9453034, 39)
Show SMILES CNC(=O)N1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F |r|
Show InChI InChI=1S/C22H25FN6O5S/c1-21(12-35(32,33)22(19(24)28-21)10-29(11-22)20(31)25-2)15-8-13(4-6-16(15)23)27-18(30)17-7-5-14(34-3)9-26-17/h4-9H,10-12H2,1-3H3,(H2,24,28)(H,25,31)(H,27,30)/t21-/m0/s1
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US Patent
 7.30 -47.2n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249121
PNG
(US9453034, 40)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(Cc3ccccc3)C2)C(=N)N1 |r|
Show InChI InChI=1S/C27H28FN5O4S/c1-26(21-12-19(8-10-22(21)28)31-24(34)23-11-9-20(37-2)13-30-23)17-38(35,36)27(25(29)32-26)15-33(16-27)14-18-6-4-3-5-7-18/h3-13H,14-17H2,1-2H3,(H2,29,32)(H,31,34)/t26-/m0/s1
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US Patent
 7.70 -47.1n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249090
PNG
(US9453034, 4)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CN(C)C2)C(=N)N1 |r|
Show InChI InChI=1S/C20H23FN6O4S/c1-19(11-32(29,30)20(18(22)26-19)9-27(2)10-20)13-6-12(4-5-14(13)21)25-17(28)15-7-24-16(31-3)8-23-15/h4-8H,9-11H2,1-3H3,(H2,22,26)(H,25,28)/t19-/m0/s1
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 7.90 -47.0n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249101
PNG
(US9453034, 25)
Show SMILES CN1CCC2(CC1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r|
Show InChI InChI=1S/C23H25FN6O3S/c1-22(14-34(32,33)23(21(26)29-22)7-9-30(2)10-8-23)17-11-16(4-5-18(17)24)28-20(31)19-6-3-15(12-25)13-27-19/h3-6,11,13H,7-10,14H2,1-2H3,(H2,26,29)(H,28,31)/t22-/m0/s1
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US Patent
 8.40 -46.9n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249092
PNG
(US9453034, 6)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OC(F)(F)F)cn2)ccc1F |r|
Show InChI InChI=1S/C21H21F4N5O4S/c1-19(11-35(32,33)20(18(26)29-19)9-30(2)10-20)14-7-12(3-5-15(14)22)28-17(31)16-6-4-13(8-27-16)34-21(23,24)25/h3-8H,9-11H2,1-2H3,(H2,26,29)(H,28,31)/t19-/m0/s1
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US Patent
 10.3 -46.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249096
PNG
(US9453034, 10)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@]2(C)CS(=O)(=O)C3(CN(C)C3)C(=N)N2)c(C)n1 |r|
Show InChI InChI=1S/C21H25FN6O4S/c1-12-17(24-8-16(25-12)32-4)18(29)26-13-5-6-15(22)14(7-13)20(2)11-33(30,31)21(19(23)27-20)9-28(3)10-21/h5-8H,9-11H2,1-4H3,(H2,23,27)(H,26,29)/t20-/m0/s1
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 10.4 -46.3n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM249108
PNG
(US9453034, 32)
Show SMILES CN1CCC2(CC1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F |r|
Show InChI InChI=1S/C23H27F2N5O4S/c1-22(13-35(32,33)23(21(26)29-22)7-9-30(2)10-8-23)17-11-15(3-5-18(17)25)28-20(31)19-6-4-16(12-27-19)34-14-24/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,26,29)(H,28,31)/t22-/m0/s1
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US Patent
 11 -46.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249107
PNG
(US9453034, 31)
Show SMILES CN1CCC2(CC1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r|
Show InChI InChI=1S/C23H26F3N5O4S/c1-22(13-36(33,34)23(20(27)30-22)7-9-31(2)10-8-23)16-11-14(3-5-17(16)24)29-19(32)18-6-4-15(12-28-18)35-21(25)26/h3-6,11-12,21H,7-10,13H2,1-2H3,(H2,27,30)(H,29,32)/t22-/m0/s1
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 11 -46.2n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249105
PNG
(US9453034, 29)
Show SMILES CN1CCC2(CC1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1S/C22H25ClFN5O3S/c1-21(13-33(31,32)22(20(25)28-21)7-9-29(2)10-8-22)16-11-15(4-5-17(16)24)27-19(30)18-6-3-14(23)12-26-18/h3-6,11-12H,7-10,13H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1
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 12 -46.0n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM249108
PNG
(US9453034, 32)
Show SMILES CN1CCC2(CC1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F |r|
Show InChI InChI=1S/C23H27F2N5O4S/c1-22(13-35(32,33)23(21(26)29-22)7-9-30(2)10-8-23)17-11-15(3-5-18(17)25)28-20(31)19-6-4-16(12-27-19)34-14-24/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,26,29)(H,28,31)/t22-/m0/s1
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 14 -45.6n/an/an/an/an/a5.030



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...

US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
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