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Compile Data Set for Download or QSAR

Found 1376 hits with Last Name = 'shao' and Initial = 'p'   
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))
BDBM291160
PNG
(US9580396, Example 5w)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H20F2N6O3S/c1-25-17(21)23-18(10-30(25,28)29)7-2-3-11-4-5-12(9-13(11)18)22-15(27)14-6-8-26(24-14)16(19)20/h4-6,8-9,16H,2-3,7,10H2,1H3,(H2,21,23)(H,22,27)/t18-/m0/s1
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3n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291124
PNG
(US9580396, Example 2p)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H18F2N6O4S/c1-24-16(20)22-17(9-30(24,27)28)5-7-29-13-3-2-10(8-11(13)17)21-14(26)12-4-6-25(23-12)15(18)19/h2-4,6,8,15H,5,7,9H2,1H3,(H2,20,22)(H,21,26)/t17-/m0/s1
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3n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291148
PNG
(US9580396, Example 5k)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(10-30(26,28)29)6-2-3-11-4-5-13(8-14(11)19)24-17(27)16-15(21)7-12(20)9-23-16/h4-5,7-9H,2-3,6,10H2,1H3,(H2,22,25)(H,24,27)/t19-/m0/s1
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8n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291154
PNG
(US9580396, Example 5q)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O3S/c1-13-8-14(10-22)11-24-18(13)19(28)25-16-6-5-15-4-3-7-21(17(15)9-16)12-31(29,30)27(2)20(23)26-21/h5-6,8-9,11H,3-4,7,12H2,1-2H3,(H2,23,26)(H,25,28)/t21-/m0/s1
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9n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291113
PNG
(US9580396, Example 2e)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H17ClFN5O4S/c1-25-17(21)24-18(9-30(25,27)28)4-5-29-14-3-2-11(7-12(14)18)23-16(26)15-13(20)6-10(19)8-22-15/h2-3,6-8H,4-5,9H2,1H3,(H2,21,24)(H,23,26)/t18-/m0/s1
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9n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291145
PNG
(US9580396, Example 5h)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4coc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H21N5O4S/c1-11-20-15(9-27-11)16(24)21-13-6-5-12-4-3-7-18(14(12)8-13)10-28(25,26)23(2)17(19)22-18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H2,19,22)(H,21,24)/t18-/m0/s1
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11n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291149
PNG
(US9580396, Example 5l)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O4S/c1-3-9-31-18-12-23-17(11-24-18)19(28)25-15-7-6-14-5-4-8-21(16(14)10-15)13-32(29,30)27(2)20(22)26-21/h1,6-7,10-12H,4-5,8-9,13H2,2H3,(H2,22,26)(H,25,28)/t21-/m0/s1
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11n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291114
PNG
(US9580396, Example 2f)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O5S/c1-3-7-31-17-11-22-15(10-23-17)18(27)24-13-4-5-16-14(9-13)20(6-8-30-16)12-32(28,29)26(2)19(21)25-20/h1,4-5,9-11H,6-8,12H2,2H3,(H2,21,25)(H,24,27)/t20-/m0/s1
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13n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291119
PNG
(US9580396, Example 2k)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O4S/c1-12-7-13(9-21)10-23-17(12)18(27)24-14-3-4-16-15(8-14)20(5-6-30-16)11-31(28,29)26(2)19(22)25-20/h3-4,7-8,10H,5-6,11H2,1-2H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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15n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291134
PNG
(US9580396, Example 4a)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20ClN5O3S/c1-25-18(21)24-19(11-29(25,27)28)8-2-3-12-4-6-14(9-15(12)19)23-17(26)16-7-5-13(20)10-22-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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15n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291143
PNG
(US9580396, Example 5f)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4noc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H20N6O4S/c1-10-19-14(22-27-10)15(24)20-12-6-5-11-4-3-7-17(13(11)8-12)9-28(25,26)23(2)16(18)21-17/h5-6,8H,3-4,7,9H2,1-2H3,(H2,18,21)(H,20,24)/t17-/m0/s1
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16n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM290697
PNG
(US9580396, Example 1a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18ClN5O4S/c1-24-17(20)23-18(10-29(24,26)27)6-7-28-15-5-3-12(8-13(15)18)22-16(25)14-4-2-11(19)9-21-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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17n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291152
PNG
(US9580396, Example 5o)
Show SMILES COc1cnc(C(=O)Nc2ccc3CCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)c1
Show InChI InChI=1S/C21H25N5O4S/c1-13-9-16(30-3)11-23-18(13)19(27)24-15-7-6-14-5-4-8-21(17(14)10-15)12-31(28,29)26(2)20(22)25-21/h6-7,9-11H,4-5,8,12H2,1-3H3,(H2,22,25)(H,24,27)/t21-/m0/s1
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17n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291154
PNG
(US9580396, Example 5q)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O3S/c1-13-8-14(10-22)11-24-18(13)19(28)25-16-6-5-15-4-3-7-21(17(15)9-16)12-31(29,30)27(2)20(23)26-21/h5-6,8-9,11H,3-4,7,12H2,1-2H3,(H2,23,26)(H,25,28)/t21-/m0/s1
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17n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291146
PNG
(US9580396, Example 5i)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O3S/c1-26-19(22)25-20(12-30(26,28)29)8-2-3-14-5-6-15(9-16(14)20)24-18(27)17-7-4-13(10-21)11-23-17/h4-7,9,11H,2-3,8,12H2,1H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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19n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291110
PNG
(US9580396, Example 2b)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4coc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H19N5O5S/c1-10-19-13(8-27-10)15(23)20-11-3-4-14-12(7-11)17(5-6-26-14)9-28(24,25)22(2)16(18)21-17/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,21)(H,20,23)/t17-/m0/s1
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20n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291124
PNG
(US9580396, Example 2p)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C17H18F2N6O4S/c1-24-16(20)22-17(9-30(24,27)28)5-7-29-13-3-2-10(8-11(13)17)21-14(26)12-4-6-25(23-12)15(18)19/h2-4,6,8,15H,5,7,9H2,1H3,(H2,20,22)(H,21,26)/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291160
PNG
(US9580396, Example 5w)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H20F2N6O3S/c1-25-17(21)23-18(10-30(25,28)29)7-2-3-11-4-5-12(9-13(11)18)22-15(27)14-6-8-26(24-14)16(19)20/h4-6,8-9,16H,2-3,7,10H2,1H3,(H2,21,23)(H,22,27)/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291119
PNG
(US9580396, Example 2k)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O4S/c1-12-7-13(9-21)10-23-17(12)18(27)24-14-3-4-16-15(8-14)20(5-6-30-16)11-31(28,29)26(2)19(22)25-20/h3-4,7-8,10H,5-6,11H2,1-2H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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26n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291111
PNG
(US9580396, Example 2c)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(cn4)[N+]#[C-])cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18N6O4S/c1-21-13-3-5-15(22-10-13)17(26)23-12-4-6-16-14(9-12)19(7-8-29-16)11-30(27,28)25(2)18(20)24-19/h3-6,9-10H,7-8,11H2,2H3,(H2,20,24)(H,23,26)/t19-/m0/s1
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26n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291139
PNG
(US9580396, Example 5b)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20FN5O3S/c1-25-18(21)24-19(11-29(25,27)28)8-2-3-12-4-6-14(9-15(12)19)23-17(26)16-7-5-13(20)10-22-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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28n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291117
PNG
(US9580396, Example 2i)
Show SMILES COc1cnc(C(=O)Nc2ccc3OCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)c1
Show InChI InChI=1S/C20H23N5O5S/c1-12-8-14(29-3)10-22-17(12)18(26)23-13-4-5-16-15(9-13)20(6-7-30-16)11-31(27,28)25(2)19(21)24-20/h4-5,8-10H,6-7,11H2,1-3H3,(H2,21,24)(H,23,26)/t20-/m0/s1
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29n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164039
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(bip...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C33H33N3O4S/c34-41(39,40)31-12-5-4-9-28(31)27-19-15-24(16-20-27)22-36-33(38)30-11-6-10-29(30)32(37)35-21-23-13-17-26(18-14-23)25-7-2-1-3-8-25/h1-5,7-9,12-20,29-30H,6,10-11,21-22H2,(H,35,37)(H,36,38)(H2,34,39,40)/t29-,30-/m0/s1
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291125
PNG
(US9580396, Example 2q)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4noc(C)n4)cc23)CS1(=O)=O
Show InChI InChI=1S/C16H18N6O5S/c1-9-18-13(21-27-9)14(23)19-10-3-4-12-11(7-10)16(5-6-26-12)8-28(24,25)22(2)15(17)20-16/h3-4,7H,5-6,8H2,1-2H3,(H2,17,20)(H,19,23)/t16-/m0/s1
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31n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291128
PNG
(US9580396, Example 2t)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18FN5O4S/c1-24-17(20)23-18(10-29(24,26)27)6-7-28-15-5-3-12(8-13(15)18)22-16(25)14-4-2-11(19)9-21-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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31n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291116
PNG
(US9580396, Example 2h)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H21N5O5S/c1-3-9-30-15-5-6-17(23-12-15)19(27)24-14-4-7-18-16(11-14)21(8-10-31-18)13-32(28,29)26(2)20(22)25-21/h1,4-7,11-12H,8-10,13H2,2H3,(H2,22,25)(H,24,27)/t21-/m0/s1
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33n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291144
PNG
(US9580396, Example 5g)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H22FN5O4S/c1-26-19(22)25-20(11-31(26,28)29)8-2-3-13-4-5-14(9-16(13)20)24-18(27)17-7-6-15(10-23-17)30-12-21/h4-7,9-10H,2-3,8,11-12H2,1H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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33n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291151
PNG
(US9580396, Example 5n)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C22H23N5O4S/c1-3-11-31-17-8-9-19(24-13-17)20(28)25-16-7-6-15-5-4-10-22(18(15)12-16)14-32(29,30)27(2)21(23)26-22/h1,6-9,12-13H,4-5,10-11,14H2,2H3,(H2,23,26)(H,25,28)/t22-/m0/s1
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42n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291146
PNG
(US9580396, Example 5i)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20N6O3S/c1-26-19(22)25-20(12-30(26,28)29)8-2-3-14-5-6-15(9-16(14)20)24-18(27)17-7-4-13(10-21)11-23-17/h4-7,9,11H,2-3,8,12H2,1H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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44n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291129
PNG
(US9580396, Example 2u)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F2N5O5S/c1-26-18(22)25-19(10-32(26,28)29)6-7-30-15-5-2-11(8-13(15)19)24-16(27)14-4-3-12(9-23-14)31-17(20)21/h2-5,8-9,17H,6-7,10H2,1H3,(H2,22,25)(H,24,27)/t19-/m0/s1
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44n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291127
PNG
(US9580396, Example 2s)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnsn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C15H16N6O4S2/c1-21-14(16)19-15(8-27(21,23)24)4-5-25-12-3-2-9(6-10(12)15)18-13(22)11-7-17-26-20-11/h2-3,6-7H,4-5,8H2,1H3,(H2,16,19)(H,18,22)/t15-/m0/s1
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46n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291113
PNG
(US9580396, Example 2e)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H17ClFN5O4S/c1-25-17(21)24-18(9-30(25,27)28)4-5-29-14-3-2-11(7-12(14)18)23-16(26)15-13(20)6-10(19)8-22-15/h2-3,6-8H,4-5,9H2,1H3,(H2,21,24)(H,23,26)/t18-/m0/s1
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49n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164048
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(s1)-c1cccs1)c1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C30H31N3O4S3/c1-19(20-11-13-21(14-12-20)23-6-2-3-10-28(23)40(31,36)37)33-30(35)25-8-4-7-24(25)29(34)32-18-22-15-16-27(39-22)26-9-5-17-38-26/h2-3,5-6,9-17,19,24-25H,4,7-8,18H2,1H3,(H,32,34)(H,33,35)(H2,31,36,37)/t19?,24-,25-/m0/s1
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50n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291111
PNG
(US9580396, Example 2c)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(cn4)[N+]#[C-])cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18N6O4S/c1-21-13-3-5-15(22-10-13)17(26)23-12-4-6-16-14(9-12)19(7-8-29-16)11-30(27,28)25(2)18(20)24-19/h3-6,9-10H,7-8,11H2,2H3,(H2,20,24)(H,23,26)/t19-/m0/s1
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51n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291130
PNG
(US9580396, Example 2v)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H18F3N5O5S/c1-27-17(23)26-18(10-33(27,29)30)6-7-31-15-5-2-11(8-13(15)18)25-16(28)14-4-3-12(9-24-14)32-19(20,21)22/h2-5,8-9H,6-7,10H2,1H3,(H2,23,26)(H,25,28)/t18-/m0/s1
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52n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291148
PNG
(US9580396, Example 5k)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(10-30(26,28)29)6-2-3-11-4-5-13(8-14(11)19)24-17(27)16-15(21)7-12(20)9-23-16/h4-5,7-9H,2-3,6,10H2,1H3,(H2,22,25)(H,24,27)/t19-/m0/s1
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54n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291159
PNG
(US9580396, Example 5v)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C(F)(F)F)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20F3N5O3S/c1-28-18(24)27-19(11-32(28,30)31)8-2-3-12-4-6-14(9-15(12)19)26-17(29)16-7-5-13(10-25-16)20(21,22)23/h4-7,9-10H,2-3,8,11H2,1H3,(H2,24,27)(H,26,29)/t19-/m0/s1
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55n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291141
PNG
(US9580396, Example 5d)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H20F3N5O4S/c1-28-18(24)27-19(11-33(28,30)31)8-2-3-12-4-5-13(9-15(12)19)26-17(29)16-7-6-14(10-25-16)32-20(21,22)23/h4-7,9-10H,2-3,8,11H2,1H3,(H2,24,27)(H,26,29)/t19-/m0/s1
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55n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291157
PNG
(US9580396, Example 5t)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnsn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C16H18N6O3S2/c1-22-15(17)20-16(9-27(22,24)25)6-2-3-10-4-5-11(7-12(10)16)19-14(23)13-8-18-26-21-13/h4-5,7-8H,2-3,6,9H2,1H3,(H2,17,20)(H,19,23)/t16-/m0/s1
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56n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291134
PNG
(US9580396, Example 4a)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20ClN5O3S/c1-25-18(21)24-19(11-29(25,27)28)8-2-3-12-4-6-14(9-15(12)19)23-17(26)16-7-5-13(20)10-22-16/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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58n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291132
PNG
(US9580396, Example 3a)
Show SMILES CN1C(=N)N[C@@]2(COCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18ClN5O4S/c1-24-17(20)23-18(10-29(24,26)27)9-28-8-11-2-4-13(6-14(11)18)22-16(25)15-5-3-12(19)7-21-15/h2-7H,8-10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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58n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291109
PNG
(US9580396, Example 2a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H20FN5O5S/c1-25-18(21)24-19(10-31(25,27)28)6-7-29-16-5-2-12(8-14(16)19)23-17(26)15-4-3-13(9-22-15)30-11-20/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,24)(H,23,26)/t19-/m0/s1
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59n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291140
PNG
(US9580396, Example 5c)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H21F2N5O4S/c1-27-19(23)26-20(11-32(27,29)30)8-2-3-12-4-5-13(9-15(12)20)25-17(28)16-7-6-14(10-24-16)31-18(21)22/h4-7,9-10,18H,2-3,8,11H2,1H3,(H2,23,26)(H,25,28)/t20-/m0/s1
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59n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164043
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H29N3O4S3/c30-39(35,36)27-9-2-1-5-22(27)20-12-10-19(11-13-20)17-31-28(33)23-6-3-7-24(23)29(34)32-18-21-14-15-26(38-21)25-8-4-16-37-25/h1-2,4-5,8-16,23-24H,3,6-7,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23-,24-/m0/s1
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60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291135
PNG
(US9580396, Example 4b)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc2CCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1
Show InChI InChI=1S/C20H23N5O4S/c1-25-19(21)24-20(12-30(25,27)28)9-3-4-13-5-6-14(10-16(13)20)23-18(26)17-8-7-15(29-2)11-22-17/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,21,24)(H,23,26)/t20-/m0/s1
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67n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM290697
PNG
(US9580396, Example 1a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C18H18ClN5O4S/c1-24-17(20)23-18(10-29(24,26)27)6-7-28-15-5-3-12(8-13(15)18)22-16(25)14-4-2-11(19)9-21-14/h2-5,8-9H,6-7,10H2,1H3,(H2,20,23)(H,22,25)/t18-/m0/s1
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70n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291115
PNG
(US9580396, Example 2g)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C19H19F3N6O5S/c1-28-17(23)27-18(10-34(28,30)31)4-5-32-14-3-2-11(6-12(14)18)26-16(29)13-7-25-15(8-24-13)33-9-19(20,21)22/h2-3,6-8H,4-5,9-10H2,1H3,(H2,23,27)(H,26,29)/t18-/m0/s1
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70n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291150
PNG
(US9580396, Example 5m)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H21F3N6O4S/c1-29-18(24)28-19(11-34(29,31)32)6-2-3-12-4-5-13(7-14(12)19)27-17(30)15-8-26-16(9-25-15)33-10-20(21,22)23/h4-5,7-9H,2-3,6,10-11H2,1H3,(H2,24,28)(H,27,30)/t19-/m0/s1
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72n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291149
PNG
(US9580396, Example 5l)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C21H22N6O4S/c1-3-9-31-18-12-23-17(11-24-18)19(28)25-15-7-6-14-5-4-8-21(16(14)10-15)13-32(29,30)27(2)20(22)26-21/h1,6-7,10-12H,4-5,8-9,13H2,2H3,(H2,22,26)(H,25,28)/t21-/m0/s1
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77n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291144
PNG
(US9580396, Example 5g)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O
Show InChI InChI=1S/C20H22FN5O4S/c1-26-19(22)25-20(11-31(26,28)29)8-2-3-13-4-5-14(9-16(13)20)24-18(27)17-7-6-15(10-23-17)30-12-21/h4-7,9-10H,2-3,8,11-12H2,1H3,(H2,22,25)(H,24,27)/t20-/m0/s1
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77n/an/an/an/an/an/a5.0n/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...


US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
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