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Compile Data Set for Download or QSAR

Found 2674 hits of ic50 for UniProtKB: A0A024R6A3   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Presenilin-1


(Homo sapiens (Human))
BDBM50477148
PNG
(CHEMBL235870)
Show SMILES CC(OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C22H20F5N3O4/c1-12(34-20(33)28-11-21(23,24)22(25,26)27)18(31)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)19(17)32/h3-10,12,17H,11H2,1-2H3,(H,28,33)(H,29,31)/t12?,17-/m0/s1
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n/an/a 0.00200n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase in HEK293 cells by reporter gene assay


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477143
PNG
(CHEMBL392113)
Show SMILES CC(C(=O)NCc1ccccc1)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H25N3O3/c1-17(24(30)27-16-18-10-4-3-5-11-18)25(31)28-23-21-14-7-6-12-19(21)20-13-8-9-15-22(20)29(2)26(23)32/h3-15,17,23H,16H2,1-2H3,(H,27,30)(H,28,31)
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n/an/a 0.0150n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477136
PNG
(CHEMBL235659)
Show SMILES CC(C(=O)NCC(F)(F)F)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C21H20F3N3O3/c1-12(18(28)25-11-21(22,23)24)19(29)26-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)27(2)20(17)30/h3-10,12,17H,11H2,1-2H3,(H,25,28)(H,26,29)
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n/an/a 0.0200n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477131
PNG
(CHEMBL235869)
Show SMILES CC(C(=O)NCCC(F)(F)F)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C22H22F3N3O3/c1-13(19(29)26-12-11-22(23,24)25)20(30)27-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)28(2)21(18)31/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,30)
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n/an/a 0.0240n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase in HEK293 cells by reporter gene assay


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480056
PNG
(CHEMBL468083)
Show SMILES Fc1ccc(cc1)-n1cnc(c1)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C25H24F4N4O2S/c26-21-5-7-22(8-6-21)32-12-23(30-15-32)17-2-1-16-10-19-3-4-20(11-18(16)9-17)24(19)13-33(14-25(27,28)29)36(34,35)31-24/h1-2,5-9,12,15,19-20,31H,3-4,10-11,13-14H2/t19-,20+,24+/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477131
PNG
(CHEMBL235869)
Show SMILES CC(C(=O)NCCC(F)(F)F)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C22H22F3N3O3/c1-13(19(29)26-12-11-22(23,24)25)20(30)27-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)28(2)21(18)31/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,30)
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n/an/a 0.0370n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50185404
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-1-...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@H]2[C@H](CNS(=O)(=O)N2C2CC2)C1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2N2O4S2/c23-15-1-6-18(7-2-15)32(28,29)22(19-11-16(24)3-8-20(19)25)10-9-21-14(12-22)13-26-33(30,31)27(21)17-4-5-17/h1-3,6-8,11,14,17,21,26H,4-5,9-10,12-13H2/t14-,21-,22+/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Bioorg Med Chem Lett 16: 3073-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.083
BindingDB Entry DOI: 10.7270/Q2DR2V3C
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477136
PNG
(CHEMBL235659)
Show SMILES CC(C(=O)NCC(F)(F)F)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C21H20F3N3O3/c1-12(18(28)25-11-21(22,23)24)19(29)26-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)27(2)20(17)30/h3-10,12,17H,11H2,1-2H3,(H,25,28)(H,26,29)
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n/an/a 0.0420n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase in HEK293 cells by reporter gene assay


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477060
PNG
(CHEMBL393761)
Show SMILES CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(s1)C(C)CCCC(C)(C)O
Show InChI InChI=1S/C25H35F2N3O3S/c1-5-7-20(29-22(31)10-9-17-12-18(26)14-19(27)13-17)23(32)30-24-28-15-21(34-24)16(2)8-6-11-25(3,4)33/h12-16,20,33H,5-11H2,1-4H3,(H,29,31)(H,28,30,32)/t16?,20-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay


Bioorg Med Chem Lett 17: 5518-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.035
BindingDB Entry DOI: 10.7270/Q2XG9TX8
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480051
PNG
(CHEMBL512282)
Show SMILES Cn1nc(cc1-c1ccc(F)cc1F)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C26H25F5N4O2S/c1-34-24(21-7-6-20(27)11-22(21)28)12-23(32-34)16-3-2-15-9-18-4-5-19(10-17(15)8-16)25(18)13-35(14-26(29,30)31)38(36,37)33-25/h2-3,6-8,11-12,18-19,33H,4-5,9-10,13-14H2,1H3/t18-,19+,25+/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480052
PNG
(CHEMBL467457)
Show SMILES Cn1nc(cc1-c1ccc(F)c(F)c1)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C26H25F5N4O2S/c1-34-24(17-4-7-21(27)22(28)11-17)12-23(32-34)16-3-2-15-9-19-5-6-20(10-18(15)8-16)25(19)13-35(14-26(29,30)31)38(36,37)33-25/h2-4,7-8,11-12,19-20,33H,5-6,9-10,13-14H2,1H3/t19-,20+,25+/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50185410
PNG
((4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-d...)
Show SMILES CCC1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClF2NO4S2/c1-2-17-11-14-13-22(10-9-21(14)26-32(17,29)30,19-12-16(24)5-8-20(19)25)31(27,28)18-6-3-15(23)4-7-18/h3-8,12,14,17,21,26H,2,9-11,13H2,1H3/t14-,17?,21+,22-/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Bioorg Med Chem Lett 16: 3073-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.083
BindingDB Entry DOI: 10.7270/Q2DR2V3C
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480058
PNG
(CHEMBL495009)
Show SMILES Fc1ccc(c(F)c1)-n1cnc(c1)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C25H23F5N4O2S/c26-20-5-6-23(21(27)10-20)33-11-22(31-14-33)16-2-1-15-8-18-3-4-19(9-17(15)7-16)24(18)12-34(13-25(28,29)30)37(35,36)32-24/h1-2,5-7,10-11,14,18-19,32H,3-4,8-9,12-13H2/t18-,19+,24+/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480057
PNG
(CHEMBL523832)
Show SMILES Cn1nc(cc1-c1ccc(F)cc1)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C26H26F4N4O2S/c1-33-24(16-4-8-22(27)9-5-16)13-23(31-33)18-3-2-17-11-20-6-7-21(12-19(17)10-18)25(20)14-34(15-26(28,29)30)37(35,36)32-25/h2-5,8-10,13,20-21,32H,6-7,11-12,14-15H2,1H3/t20-,21+,25+/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480062
PNG
(CHEMBL511572)
Show SMILES Cn1nc(cc1-c1ccc(Cl)cc1)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C26H26ClF3N4O2S/c1-33-24(16-4-8-22(27)9-5-16)13-23(31-33)18-3-2-17-11-20-6-7-21(12-19(17)10-18)25(20)14-34(15-26(28,29)30)37(35,36)32-25/h2-5,8-10,13,20-21,32H,6-7,11-12,14-15H2,1H3/t20-,21+,25+/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477143
PNG
(CHEMBL392113)
Show SMILES CC(C(=O)NCc1ccccc1)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H25N3O3/c1-17(24(30)27-16-18-10-4-3-5-11-18)25(31)28-23-21-14-7-6-12-19(21)20-13-8-9-15-22(20)29(2)26(23)32/h3-15,17,23H,16H2,1-2H3,(H,27,30)(H,28,31)
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n/an/a 0.0750n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase in HEK293 cells by reporter gene assay


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50241259
PNG
((2S)-2-((S)-2-(3,5-difluorophenyl)-2-hydroxyacetam...)
Show SMILES C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV)

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in HEK293 cells expressing APP 695 assessed as reduction in amyloid beta levels after 5 hrs by Western blot analysis


J Med Chem 59: 7719-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01516
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477067
PNG
(CHEMBL237875)
Show SMILES CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(s1)C(C)CCCC(C)(C)OC
Show InChI InChI=1S/C25H35F2N3O3S/c1-6-20(29-22(31)10-9-17-12-18(26)14-19(27)13-17)23(32)30-24-28-15-21(34-24)16(2)8-7-11-25(3,4)33-5/h12-16,20H,6-11H2,1-5H3,(H,29,31)(H,28,30,32)/t16?,20-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay


Bioorg Med Chem Lett 17: 5518-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.035
BindingDB Entry DOI: 10.7270/Q2XG9TX8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50185411
PNG
((4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-d...)
Show SMILES CC1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClF2NO4S2/c1-13-10-14-12-21(9-8-20(14)25-31(13,28)29,18-11-16(23)4-7-19(18)24)30(26,27)17-5-2-15(22)3-6-17/h2-7,11,13-14,20,25H,8-10,12H2,1H3/t13?,14-,20+,21-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Bioorg Med Chem Lett 16: 3073-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.083
BindingDB Entry DOI: 10.7270/Q2DR2V3C
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480065
PNG
(CHEMBL495185)
Show SMILES FC(F)(F)CN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2cc(ccc2C1)-c1cn(cn1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H24ClF3N4O2S/c26-21-5-7-22(8-6-21)32-12-23(30-15-32)17-2-1-16-10-19-3-4-20(11-18(16)9-17)24(19)13-33(14-25(27,28)29)36(34,35)31-24/h1-2,5-9,12,15,19-20,31H,3-4,10-11,13-14H2/t19-,20+,24+/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477134
PNG
(CHEMBL393542)
Show SMILES CC(C(=O)NCC1CC1)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C23H25N3O3/c1-14(21(27)24-13-15-11-12-15)22(28)25-20-18-9-4-3-7-16(18)17-8-5-6-10-19(17)26(2)23(20)29/h3-10,14-15,20H,11-13H2,1-2H3,(H,24,27)(H,25,28)
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n/an/a 0.0900n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477038
PNG
(CHEMBL237850)
Show SMILES CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(s1)[C@@H](C)CCCC(C)(C)OC
Show InChI InChI=1S/C25H35F2N3O3S/c1-6-20(29-22(31)10-9-17-12-18(26)14-19(27)13-17)23(32)30-24-28-15-21(34-24)16(2)8-7-11-25(3,4)33-5/h12-16,20H,6-11H2,1-5H3,(H,29,31)(H,28,30,32)/t16-,20-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay


Bioorg Med Chem Lett 17: 5518-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.035
BindingDB Entry DOI: 10.7270/Q2XG9TX8
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477048
PNG
(CHEMBL236597)
Show SMILES CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(s1)[C@@H](C)CCCC(C)(C)OC
Show InChI InChI=1S/C23H41N3O4S/c1-9-11-16(25-20(29)18(27)22(3,4)5)19(28)26-21-24-14-17(31-21)15(2)12-10-13-23(6,7)30-8/h14-16,18,27H,9-13H2,1-8H3,(H,25,29)(H,24,26,28)/t15-,16-,18+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay


Bioorg Med Chem Lett 17: 5518-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.035
BindingDB Entry DOI: 10.7270/Q2XG9TX8
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480059
PNG
(CHEMBL523883)
Show SMILES Fc1ccc(cc1F)-n1cnc(c1)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C25H23F5N4O2S/c26-21-6-5-20(10-22(21)27)33-11-23(31-14-33)16-2-1-15-8-18-3-4-19(9-17(15)7-16)24(18)12-34(13-25(28,29)30)37(35,36)32-24/h1-2,5-7,10-11,14,18-19,32H,3-4,8-9,12-13H2/t18-,19+,24+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50458169
PNG
(AVAGACESTAT | Avagacestat | BMS 708163 | BMS-70816...)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)-c1ncon1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA


Bioorg Med Chem Lett 23: 996-1000 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.039
BindingDB Entry DOI: 10.7270/Q2Q81H1X
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477051
PNG
(CHEMBL237666)
Show SMILES CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(s1)C(C)CCCC(C)(C)OC
Show InChI InChI=1S/C26H37F2N3O3S/c1-6-8-21(30-23(32)11-10-18-13-19(27)15-20(28)14-18)24(33)31-25-29-16-22(35-25)17(2)9-7-12-26(3,4)34-5/h13-17,21H,6-12H2,1-5H3,(H,30,32)(H,29,31,33)/t17?,21-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay


Bioorg Med Chem Lett 17: 5518-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.035
BindingDB Entry DOI: 10.7270/Q2XG9TX8
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50410179
PNG
(CHEMBL2096800)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC
Show InChI InChI=1S/C72H123N13O17/c1-28-42(13)52(76-56(88)48(38(5)6)74-57(89)49(39(7)8)78-63(95)69(19,20)82-46(86)35-73-55(87)47(37(3)4)81-67(99)102-68(16,17)18)61(93)84-71(23,24)65(97)80-54(44(15)101-36-45-33-31-30-32-34-45)59(91)75-51(41(11)12)60(92)83-70(21,22)64(96)79-50(40(9)10)58(90)77-53(43(14)29-2)62(94)85-72(25,26)66(98)100-27/h30-34,37-44,47-54H,28-29,35-36H2,1-27H3,(H,73,87)(H,74,89)(H,75,91)(H,76,88)(H,77,90)(H,78,95)(H,79,96)(H,80,97)(H,81,99)(H,82,86)(H,83,92)(H,84,93)(H,85,94)/t42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter


J Med Chem 47: 3931-3 (2004)


Article DOI: 10.1021/jm049788c
BindingDB Entry DOI: 10.7270/Q29Z94C2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480063
PNG
(CHEMBL511928)
Show SMILES Fc1ccc(cc1)-n1cnc(n1)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C24H23F4N5O2S/c25-20-5-7-21(8-6-20)33-14-29-22(30-33)16-2-1-15-10-18-3-4-19(11-17(15)9-16)23(18)12-32(13-24(26,27)28)36(34,35)31-23/h1-2,5-9,14,18-19,31H,3-4,10-13H2/t18-,19+,23+/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480066
PNG
(CHEMBL494588)
Show SMILES Fc1ccccc1-n1cnc(c1)-c1ccc2C[C@@H]3CC[C@H](Cc2c1)[C@@]31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C25H24F4N4O2S/c26-21-3-1-2-4-23(21)32-12-22(30-15-32)17-6-5-16-10-19-7-8-20(11-18(16)9-17)24(19)13-33(14-25(27,28)29)36(34,35)31-24/h1-6,9,12,15,19-20,31H,7-8,10-11,13-14H2/t19-,20+,24+/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481062
PNG
(CHEMBL583904)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccccc12
Show InChI InChI=1S/C19H16ClN3O2S/c20-13-7-9-14(10-8-13)26(24,25)23-17-4-2-1-3-15(17)18-16(11-21-22-18)19(23)12-5-6-12/h1-4,7-12,19H,5-6H2,(H,21,22)
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n/an/a 0.170n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481056
PNG
(CHEMBL572032)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)C#N
Show InChI InChI=1S/C21H15F3N4O2S/c22-21(23,24)14-4-6-15(7-5-14)31(29,30)28-18-9-12(10-25)1-8-16(18)19-17(11-26-27-19)20(28)13-2-3-13/h1,4-9,11,13,20H,2-3H2,(H,26,27)
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n/an/a 0.170n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50485444
PNG
(CHEMBL2059813)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(C1)(C2)c1ncon1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H20ClF3N4O4S/c20-12-1-3-13(4-2-12)32(29,30)27(14(15(24)28)5-6-19(21,22)23)10-17-7-18(8-17,9-17)16-25-11-31-26-16/h1-4,11,14H,5-10H2,(H2,24,28)/t14-,17?,18?/m1/s1
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n/an/a 0.178n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant


J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50185407
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-3-...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H]2NS(=O)(=O)N(C[C@@H]2C1)C1CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2N2O4S2/c23-15-1-6-18(7-2-15)32(28,29)22(19-11-16(24)3-8-20(19)25)10-9-21-14(12-22)13-27(17-4-5-17)33(30,31)26-21/h1-3,6-8,11,14,17,21,26H,4-5,9-10,12-13H2/t14-,21-,22+/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Bioorg Med Chem Lett 16: 3073-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.083
BindingDB Entry DOI: 10.7270/Q2DR2V3C
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50485806
PNG
(CHEMBL2164125)
Show SMILES COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H25ClN2O4S/c1-14(2)12-19(20(22)24)23(13-15-4-8-17(27-3)9-5-15)28(25,26)18-10-6-16(21)7-11-18/h4-11,14,19H,12-13H2,1-3H3,(H2,22,24)/t19-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human gamma-secretase expressed in IMR32 cell membranes using MBPC-125 Swedish as substrate assessed as inhibition of amyloid beta40 pr...


Bioorg Med Chem Lett 22: 6828-31 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.057
BindingDB Entry DOI: 10.7270/Q2RJ4NBT
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481086
PNG
(CHEMBL571602)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)-c1cncnc1
Show InChI InChI=1S/C24H18F3N5O2S/c25-24(26,27)17-4-6-18(7-5-17)35(33,34)32-21-9-15(16-10-28-13-29-11-16)3-8-19(21)22-20(12-30-31-22)23(32)14-1-2-14/h3-14,23H,1-2H2,(H,30,31)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50135575
PNG
((S)-3-(3,4-Difluoro-phenyl)-2-methyl-N-[(S)-1-meth...)
Show SMILES C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(cc[nH]c3=O)c2)c2ccccc2N(C)C1=O
Show InChI InChI=1S/C29H24F2N4O3/c1-16(13-17-7-10-22(30)23(31)14-17)27(36)34-26-29(38)35(2)24-6-4-3-5-21(24)25(33-26)19-8-9-20-18(15-19)11-12-32-28(20)37/h3-12,14-16,26H,13H2,1-2H3,(H,32,37)(H,34,36)/t16-,26+/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of gamma secretase.


Bioorg Med Chem Lett 13: 4143-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.031
BindingDB Entry DOI: 10.7270/Q22V2FHQ
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477513
PNG
(CHEMBL392246)
Show SMILES C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)NC1c2ccccc2C=NN(C)C1=O
Show InChI InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)/t11-,17?,18-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells


Bioorg Med Chem Lett 17: 4006-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.082
BindingDB Entry DOI: 10.7270/Q2XD14GF
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481087
PNG
(CHEMBL571145)
Show SMILES FC(F)(F)C1N(c2ccccc2-c2n[nH]cc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H11ClF3N3O2S/c18-10-5-7-11(8-6-10)27(25,26)24-14-4-2-1-3-12(14)15-13(9-22-23-15)16(24)17(19,20)21/h1-9,16H,(H,22,23)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477134
PNG
(CHEMBL393542)
Show SMILES CC(C(=O)NCC1CC1)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O
Show InChI InChI=1S/C23H25N3O3/c1-14(21(27)24-13-15-11-12-15)22(28)25-20-18-9-4-3-7-16(18)17-8-5-6-10-19(17)26(2)23(20)29/h3-10,14-15,20H,11-13H2,1-2H3,(H,24,27)(H,25,28)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase in HEK293 cells by reporter gene assay


Bioorg Med Chem Lett 17: 5918-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.078
BindingDB Entry DOI: 10.7270/Q28S4SNK
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50480050
PNG
(CHEMBL511375)
Show SMILES Cn1nc(cc1-c1ccccc1F)-c1ccc2CC3CCC(Cc2c1)C31CN(CC(F)(F)F)S(=O)(=O)N1
Show InChI InChI=1S/C26H26F4N4O2S/c1-33-24(21-4-2-3-5-22(21)27)13-23(31-33)17-7-6-16-11-19-8-9-20(12-18(16)10-17)25(19)14-34(15-26(28,29)30)37(35,36)32-25/h2-7,10,13,19-20,32H,8-9,11-12,14-15H2,1H3
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477065
PNG
(CHEMBL236592)
Show SMILES CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(s1)C(C)CCCC(C)(C)O
Show InChI InChI=1S/C22H39N3O4S/c1-8-10-15(24-19(28)17(26)21(3,4)5)18(27)25-20-23-13-16(30-20)14(2)11-9-12-22(6,7)29/h13-15,17,26,29H,8-12H2,1-7H3,(H,24,28)(H,23,25,27)/t14?,15-,17+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay


Bioorg Med Chem Lett 17: 5518-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.035
BindingDB Entry DOI: 10.7270/Q2XG9TX8
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50492082
PNG
(CHEMBL2396959)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1[C@@H]2Cc3n[nH]cc3[C@H]1c1c2cccc1Cl
Show InChI InChI=1S/C19H13ClF3N3O2S/c20-14-6-2-5-12-16-8-15-13(9-24-25-15)18(17(12)14)26(16)29(27,28)11-4-1-3-10(7-11)19(21,22)23/h1-7,9,16,18H,8H2,(H,24,25)/t16-,18+/m1/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA


Bioorg Med Chem Lett 23: 996-1000 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.039
BindingDB Entry DOI: 10.7270/Q2Q81H1X
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477046
PNG
(CHEMBL236595)
Show SMILES COC(C)(C)CCCC(C)c1cnc(NC(=O)[C@H](C)NC(=O)CCc2cc(F)cc(F)c2)s1
Show InChI InChI=1S/C24H33F2N3O3S/c1-15(7-6-10-24(3,4)32-5)20-14-27-23(33-20)29-22(31)16(2)28-21(30)9-8-17-11-18(25)13-19(26)12-17/h11-16H,6-10H2,1-5H3,(H,28,30)(H,27,29,31)/t15?,16-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay


Bioorg Med Chem Lett 17: 5518-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.035
BindingDB Entry DOI: 10.7270/Q2XG9TX8
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50458169
PNG
(AVAGACESTAT | Avagacestat | BMS 708163 | BMS-70816...)
Show SMILES NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)-c1ncon1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
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n/an/a 0.225n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant


J Med Chem 55: 3414-24 (2012)


Article DOI: 10.1021/jm300094u
BindingDB Entry DOI: 10.7270/Q23F4SHS
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50477923
PNG
(CHEMBL437977)
Show SMILES C[C@H](CCCNS(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H24Cl2N2O5S2/c1-14(4-3-11-22-29(2,25)26)23(19-12-17(21)6-5-15(19)13-24)30(27,28)18-9-7-16(20)8-10-18/h5-10,12,14,22,24H,3-4,11,13H2,1-2H3/t14-/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels


Bioorg Med Chem Lett 18: 175-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.105
BindingDB Entry DOI: 10.7270/Q2K0772B
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50171224
PNG
(CHEMBL196215 | Cyclic sulfamide)
Show SMILES FC(F)(F)CN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2cc(\C=C\CN3CCC(CC3)C(F)(F)F)ccc2C1
Show InChI InChI=1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay


J Med Chem 52: 3441-4 (2009)


Article DOI: 10.1021/jm900056p
BindingDB Entry DOI: 10.7270/Q2B85BZ2
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50185414
PNG
((4aS,6S,8aR)-6-(4-chloro-benzenesulfonyl)-6-(2,5-d...)
Show SMILES CCCC1C[C@@H]2C[C@](CC[C@@H]2NS1(=O)=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26ClF2NO4S2/c1-2-3-19-12-15-14-23(11-10-22(15)27-33(19,30)31,20-13-17(25)6-9-21(20)26)32(28,29)18-7-4-16(24)5-8-18/h4-9,13,15,19,22,27H,2-3,10-12,14H2,1H3/t15-,19?,22+,23-/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Bioorg Med Chem Lett 16: 3073-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.083
BindingDB Entry DOI: 10.7270/Q2DR2V3C
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481063
PNG
(CHEMBL583662)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(cc12)-n1ccnc1
Show InChI InChI=1S/C23H18F3N5O2S/c24-23(25,26)15-3-6-17(7-4-15)34(32,33)31-20-11-16(30-10-9-27-13-30)5-8-18(20)21-19(12-28-29-21)22(31)14-1-2-14/h3-14,22H,1-2H2,(H,28,29)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50481055
PNG
(CHEMBL571821)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C(C2CC2)c2c[nH]nc2-c2ccc(I)cc12
Show InChI InChI=1S/C20H15F3IN3O2S/c21-20(22,23)12-3-6-14(7-4-12)30(28,29)27-17-9-13(24)5-8-15(17)18-16(10-25-26-18)19(27)11-1-2-11/h3-11,19H,1-2H2,(H,25,26)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay


Bioorg Med Chem Lett 19: 4920-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.092
BindingDB Entry DOI: 10.7270/Q2DR2ZBR
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50185405
PNG
((+/-)-(4aS,6R,8aS)-6-(4-chloro-benzenesulfonyl)-3-...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H]2NS(=O)(=O)N(C[C@@H]2C1)C1CCC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClF2N2O4S2/c24-16-4-7-19(8-5-16)33(29,30)23(20-12-17(25)6-9-21(20)26)11-10-22-15(13-23)14-28(18-2-1-3-18)34(31,32)27-22/h4-9,12,15,18,22,27H,1-3,10-11,13-14H2/t15-,22-,23+/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase


Bioorg Med Chem Lett 16: 3073-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.083
BindingDB Entry DOI: 10.7270/Q2DR2V3C
More data for this
Ligand-Target Pair
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