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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 7538   
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 amyloid A4 protein


(Homo sapiens (human))
BDBM200301
PNG
(US9226927, 4)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)CCn3cccn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H25ClF2N2O6S2/c26-17-2-4-18(5-3-17)38(33,34)25-9-13-35-22(8-14-37(31,32)15-12-30-11-1-10-29-30)19(25)16-36-24-21(28)7-6-20(27)23(24)25/h1-7,10-11,19,22H,8-9,12-16H2/t19?,22-,25-/m0/s1
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n/an/a 1.40n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200304
PNG
(US9226927, 11)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)Cc3ncon3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF2N2O7S2/c24-14-1-3-15(4-2-14)37(31,32)23-8-9-33-19(7-10-36(29,30)12-20-27-13-35-28-20)16(23)11-34-22-18(26)6-5-17(25)21(22)23/h1-6,13,16,19H,7-12H2/t16?,19-,23-/m0/s1
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n/an/a 1.70n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200302
PNG
(US9226927, 8a)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)Cc3ccccn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H24ClF2NO6S2/c27-17-4-6-19(7-5-17)38(33,34)26-11-13-35-23(10-14-37(31,32)16-18-3-1-2-12-30-18)20(26)15-36-25-22(29)9-8-21(28)24(25)26/h1-9,12,20,23H,10-11,13-16H2/t20?,23-,26-/m0/s1
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n/an/a 1.90n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200314
PNG
(US9226927, 27a)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3ccc[nH]c3=O)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF2NO7S2/c26-15-3-5-16(6-4-15)38(33,34)25-10-12-35-20(9-13-37(31,32)21-2-1-11-29-24(21)30)17(25)14-36-23-19(28)8-7-18(27)22(23)25/h1-8,11,17,20H,9-10,12-14H2,(H,29,30)/t17?,20-,25-/m0/s1
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n/an/a 2.80n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200311
PNG
(US9226927, 25f)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3ccncn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-9-11-34-20(8-12-36(30,31)21-7-10-28-14-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-7,10,14,17,20H,8-9,11-13H2/t17?,20-,24-/m0/s1
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n/an/a 2.90n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200307
PNG
(US9226927, 25b)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3cccnn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClF2N2O6S2/c25-15-3-5-16(6-4-15)37(32,33)24-10-12-34-20(9-13-36(30,31)21-2-1-11-28-29-21)17(24)14-35-23-19(27)8-7-18(26)22(23)24/h1-8,11,17,20H,9-10,12-14H2/t17?,20-,24-/m0/s1
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n/an/a 4.5n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200308
PNG
(US9226927, 25c)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3cnccn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)21-13-28-9-10-29-21)17(24)14-35-23-19(27)6-5-18(26)22(23)24/h1-6,9-10,13,17,20H,7-8,11-12,14H2/t17?,20-,24-/m0/s1
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n/an/a 5.5n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200305
PNG
(US9226927, 14)
Show SMILES Cc1nc(CS(=O)(=O)CC[C@@H]2OCC[C@@]3(C2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)no1
Show InChI InChI=1S/C24H23ClF2N2O7S2/c1-14-28-21(29-36-14)13-37(30,31)11-8-20-17-12-35-23-19(27)7-6-18(26)22(23)24(17,9-10-34-20)38(32,33)16-4-2-15(25)3-5-16/h2-7,17,20H,8-13H2,1H3/t17?,20-,24-/m0/s1
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n/an/a 5.80n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200310
PNG
(US9226927, 25e)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3ncccn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClF2N2O6S2/c25-15-2-4-16(5-3-15)37(32,33)24-9-12-34-20(8-13-36(30,31)23-28-10-1-11-29-23)17(24)14-35-22-19(27)7-6-18(26)21(22)24/h1-7,10-11,17,20H,8-9,12-14H2/t17?,20-,24-/m0/s1
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n/an/a 6.40n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200303
PNG
(US9226927, 8b)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)Cc3cccnc3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H24ClF2NO6S2/c27-18-3-5-19(6-4-18)38(33,34)26-10-12-35-23(9-13-37(31,32)16-17-2-1-11-30-14-17)20(26)15-36-25-22(29)8-7-21(28)24(25)26/h1-8,11,14,20,23H,9-10,12-13,15-16H2/t20?,23-,26-/m0/s1
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n/an/a 6.60n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200309
PNG
(US9226927, 25d)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3ccnnc3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-9-11-34-21(8-12-36(30,31)17-7-10-28-29-13-17)18(24)14-35-23-20(27)6-5-19(26)22(23)24/h1-7,10,13,18,21H,8-9,11-12,14H2/t18?,21-,24-/m0/s1
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n/an/a 10.2n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200312
PNG
(US9226927, 25g)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3cncnc3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-9-34-21(7-10-36(30,31)17-11-28-14-29-12-17)18(24)13-35-23-20(27)6-5-19(26)22(23)24/h1-6,11-12,14,18,21H,7-10,13H2/t18?,21-,24-/m0/s1
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n/an/a 12.9n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200313
PNG
(US9226927, 25h)
Show SMILES COc1ccc(cn1)S(=O)(=O)CC[C@@H]1OCC[C@@]2(C1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H24ClF2NO7S2/c1-35-23-9-6-18(14-30-23)38(31,32)13-10-22-19-15-37-25-21(29)8-7-20(28)24(25)26(19,11-12-36-22)39(33,34)17-4-2-16(27)3-5-17/h2-9,14,19,22H,10-13,15H2,1H3/t19?,22-,26-/m0/s1
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n/an/a 16.5n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200315
PNG
(US9226927, 27b)
Show SMILES Nc1ncccc1S(=O)(=O)CC[C@@H]1OCC[C@@]2(C1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClF2N2O6S2/c26-15-3-5-16(6-4-15)38(33,34)25-10-12-35-20(9-13-37(31,32)21-2-1-11-30-24(21)29)17(25)14-36-23-19(28)8-7-18(27)22(23)25/h1-8,11,17,20H,9-10,12-14H2,(H2,29,30)/t17?,20-,25-/m0/s1
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n/an/a 18n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200306
PNG
(US9226927, 25a)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3ccc(=O)[nH]c3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF2NO7S2/c26-15-1-3-16(4-2-15)38(33,34)25-10-11-35-21(9-12-37(31,32)17-5-8-22(30)29-13-17)18(25)14-36-24-20(28)7-6-19(27)23(24)25/h1-8,13,18,21H,9-12,14H2,(H,29,30)/t18?,21-,25-/m0/s1
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n/an/a 18.7n/an/an/an/a7.037



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
To measure γ-secretase activity, membranes were incubated at 37 C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDT...


US Patent US9226927 (2016)


BindingDB Entry DOI: 10.7270/Q24J0CX1
More data for this
Ligand-Target Pair