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Patent code US9428476

Compile Data Set for Download or QSAR
Found 17 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))
BDBM244051
PNG
(US9428476, 4b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H22F2N6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/m0/s1
UniProtKB/SwissProt

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UniChem
US Patent
1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


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


(Homo sapiens (Human))
BDBM244046
PNG
(US9428476, 1b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C18H22ClFN6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/m0/s1
PDB
MMDB

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UniChem
US Patent
1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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


(Homo sapiens (Human))
BDBM244046
PNG
(US9428476, 1b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C18H22ClFN6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/m0/s1
UniProtKB/SwissProt

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US Patent
1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


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


(Homo sapiens (Human))
BDBM244045
PNG
(US9428476, 1a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C18H22ClFN6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/m0/s1
UniProtKB/SwissProt

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US Patent
1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


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


(Homo sapiens (Human))
BDBM244050
PNG
(US9428476, 4a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H22F2N6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/m0/s1
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US Patent
2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


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


(Homo sapiens (Human))
BDBM244051
PNG
(US9428476, 4b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H22F2N6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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


(Homo sapiens (Human))
BDBM244052
PNG
(US9428476, 5)
Show SMILES CCN=S1(=O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H22ClFN6O2S/c1-4-24-30(29)11-19(2,26-18(22)27(30)3)14-9-13(6-7-15(14)21)25-17(28)16-8-5-12(20)10-23-16/h5-10H,4,11H2,1-3H3,(H2,22,26)(H,25,28)/t19-,30?/m0/s1
UniProtKB/SwissProt

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US Patent
3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


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


(Homo sapiens (Human))
BDBM244048
PNG
(US9428476, 2b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F
Show InChI InChI=1S/C19H25FN6O3S/c1-19(11-30(28,22-2)26(3)18(21)25-19)14-9-12(5-7-15(14)20)24-17(27)16-8-6-13(29-4)10-23-16/h5-10,22,28H,11H2,1-4H3,(H2,21,25)(H,24,27)/t19-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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


(Homo sapiens (Human))
BDBM244053
PNG
(US9428476, 6)
Show SMILES CCN1C(=N)N[C@@](C)(CS1(=O)=NC)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H22ClFN6O2S/c1-4-27-18(22)26-19(2,11-30(27,29)23-3)14-9-13(6-7-15(14)21)25-17(28)16-8-5-12(20)10-24-16/h5-10H,4,11H2,1-3H3,(H2,22,26)(H,25,28)/t19-,30?/m0/s1
UniProtKB/SwissProt

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UniChem
US Patent
3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


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


(Homo sapiens (Human))
BDBM244045
PNG
(US9428476, 1a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C18H22ClFN6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/m0/s1
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5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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


(Homo sapiens (Human))
BDBM244052
PNG
(US9428476, 5)
Show SMILES CCN=S1(=O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H22ClFN6O2S/c1-4-24-30(29)11-19(2,26-18(22)27(30)3)14-9-13(6-7-15(14)21)25-17(28)16-8-5-12(20)10-23-16/h5-10H,4,11H2,1-3H3,(H2,22,26)(H,25,28)/t19-,30?/m0/s1
PDB
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US Patent
8n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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


(Homo sapiens (Human))
BDBM244053
PNG
(US9428476, 6)
Show SMILES CCN1C(=N)N[C@@](C)(CS1(=O)=NC)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H22ClFN6O2S/c1-4-27-18(22)26-19(2,11-30(27,29)23-3)14-9-13(6-7-15(14)21)25-17(28)16-8-5-12(20)10-24-16/h5-10H,4,11H2,1-3H3,(H2,22,26)(H,25,28)/t19-,30?/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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


(Homo sapiens (Human))
BDBM244050
PNG
(US9428476, 4a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C18H22F2N6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/m0/s1
PDB
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10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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


(Homo sapiens (Human))
BDBM244047
PNG
(US9428476, 2a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F
Show InChI InChI=1S/C19H25FN6O3S/c1-19(11-30(28,22-2)26(3)18(21)25-19)14-9-12(5-7-15(14)20)24-17(27)16-8-6-13(29-4)10-23-16/h5-10,22,28H,11H2,1-4H3,(H2,21,25)(H,24,27)/t19-/m0/s1
UniProtKB/SwissProt

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US Patent
12n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


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


(Homo sapiens (Human))
BDBM244047
PNG
(US9428476, 2a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F
Show InChI InChI=1S/C19H25FN6O3S/c1-19(11-30(28,22-2)26(3)18(21)25-19)14-9-12(5-7-15(14)20)24-17(27)16-8-6-13(29-4)10-23-16/h5-10,22,28H,11H2,1-4H3,(H2,21,25)(H,24,27)/t19-/m0/s1
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19n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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


(Homo sapiens (Human))
BDBM244049
PNG
(US9428476, 3a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)COC)ccc1F
Show InChI InChI=1S/C15H24FN5O3S/c1-15(9-25(23,18-2)21(3)14(17)20-15)11-7-10(5-6-12(11)16)19-13(22)8-24-4/h5-7,18,23H,8-9H2,1-4H3,(H2,17,20)(H,19,22)/t15-/m0/s1
UniProtKB/SwissProt

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23n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


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


(Homo sapiens (Human))
BDBM244049
PNG
(US9428476, 3a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)COC)ccc1F
Show InChI InChI=1S/C15H24FN5O3S/c1-15(9-25(23,18-2)21(3)14(17)20-15)11-7-10(5-6-12(11)16)19-13(22)8-24-4/h5-7,18,23H,8-9H2,1-4H3,(H2,17,20)(H,19,22)/t15-/m0/s1
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189n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


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