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Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'khan' and Initial = 'ta'   
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))
BDBM244046
PNG
(US9428476, 1b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1/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-/s2
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
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 |r|
Show InChI InChI=1/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-/s2
PDB
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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1 -52.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
PDB
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2 -50.5n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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2 -50.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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2 -50.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
PDB

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2 -50.5n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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2 -50.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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?/s2
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
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 |r|
Show InChI InChI=1/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-/s2
PDB
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM244053
PNG
(US9428476, 6)
Show SMILES CCN1C(=N)N[C@@](C)(CS1(=O)=NC)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1/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?/s2
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
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 |r|
Show InChI InChI=1/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-/s2
PDB
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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US Patent
3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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3 -49.5n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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4 -48.7n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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4 -48.7n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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4 -48.7n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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4 -48.7n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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5 -48.2n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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5 -48.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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5 -48.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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5 -48.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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6 -47.7n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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6 -47.7n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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7 -47.3n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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?/s2
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8 -47.0n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
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 |r|
Show InChI InChI=1/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-/s2
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8 -47.0n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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10 -46.4n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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10 -46.4n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
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 |r|
Show InChI InChI=1/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?/s2
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10 -46.4n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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10 -46.4n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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11 -46.2n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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12 -46.0n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(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 |r|
Show InChI InChI=1/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-/s2
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12 -46.0n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
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 |r|
Show InChI InChI=1/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-/s2
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14 -45.6n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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17 -45.1n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
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 |r|
Show InChI InChI=1/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-/s2
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19 -44.8n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
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 |r|
Show InChI InChI=1/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-/s2
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21 -44.6n/an/an/an/an/a5.030



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...


US Patent US9422255 (2016)


BindingDB Entry DOI: 10.7270/Q20P0XXS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM244049
PNG
(US9428476, 3a)
Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)COC)ccc1F |r|
Show InChI InChI=1/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-/s2
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23 -44.3n/an/an/an/an/a5.030



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...


US Patent US9428476 (2016)


BindingDB Entry DOI: 10.7270/Q2WQ02Q5
More data for this
Ligand-Target Pair
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