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Compile Data Set for Download or QSAR

Found 172 hits with Last Name = 'josien' and Initial = 'hb'   
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50095105
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O8S2/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103771
PNG
((4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C37H40N2O6S/c1-43-31-11-15-33(16-12-31)46(41,42)32-13-9-28(10-14-32)37(44-25-26-45-37)29-17-21-38(22-18-29)30-19-23-39(24-20-30)36(40)35-8-4-6-27-5-2-3-7-34(27)35/h2-16,29-30H,17-26H2,1H3
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0.140n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103774
PNG
((5-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2c(F)cccc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-29-10-14-31(15-11-29)47(42,43)30-12-8-26(9-13-30)37(45-24-25-46-37)27-16-20-39(21-17-27)28-18-22-40(23-19-28)36(41)34-6-2-5-33-32(34)4-3-7-35(33)38/h2-15,27-28H,16-25H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103772
PNG
((5,7-Difluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2c(F)cc(F)cc12
Show InChI InChI=1S/C37H38F2N2O6S/c1-45-29-7-11-31(12-8-29)48(43,44)30-9-5-25(6-10-30)37(46-21-22-47-37)26-13-17-40(18-14-26)28-15-19-41(20-16-28)36(42)33-4-2-3-32-34(33)23-27(38)24-35(32)39/h2-12,23-24,26,28H,13-22H2,1H3
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0.230n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103767
PNG
((5,8-Difluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2c(F)ccc(F)c12
Show InChI InChI=1S/C37H38F2N2O6S/c1-45-28-7-11-30(12-8-28)48(43,44)29-9-5-25(6-10-29)37(46-23-24-47-37)26-15-19-40(20-16-26)27-17-21-41(22-18-27)36(42)32-4-2-3-31-33(38)13-14-34(39)35(31)32/h2-14,26-27H,15-24H2,1H3
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0.290n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103773
PNG
((4-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(F)c2ccccc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-29-8-12-31(13-9-29)47(42,43)30-10-6-26(7-11-30)37(45-24-25-46-37)27-16-20-39(21-17-27)28-18-22-40(23-19-28)36(41)34-14-15-35(38)33-5-3-2-4-32(33)34/h2-15,27-28H,16-25H2,1H3
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0.510n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103768
PNG
((5-Bromo-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-benz...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2c(Br)cccc12
Show InChI InChI=1S/C37H39BrN2O6S/c1-44-29-10-14-31(15-11-29)47(42,43)30-12-8-26(9-13-30)37(45-24-25-46-37)27-16-20-39(21-17-27)28-18-22-40(23-19-28)36(41)34-6-2-5-33-32(34)4-3-7-35(33)38/h2-15,27-28H,16-25H2,1H3
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0.510n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103775
PNG
((6-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2cc(F)ccc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-31-8-12-33(13-9-31)47(42,43)32-10-5-27(6-11-32)37(45-23-24-46-37)28-15-19-39(20-16-28)30-17-21-40(22-18-30)36(41)35-4-2-3-26-25-29(38)7-14-34(26)35/h2-14,25,28,30H,15-24H2,1H3
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0.810n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103769
PNG
((8-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2cccc(F)c12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-30-10-14-32(15-11-30)47(42,43)31-12-8-27(9-13-31)37(45-24-25-46-37)28-16-20-39(21-17-28)29-18-22-40(23-19-29)36(41)33-6-2-4-26-5-3-7-34(38)35(26)33/h2-15,28-29H,16-25H2,1H3
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0.990n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103770
PNG
((7-Fluoro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2ccc(F)cc12
Show InChI InChI=1S/C37H39FN2O6S/c1-44-31-9-13-33(14-10-31)47(42,43)32-11-6-27(7-12-32)37(45-23-24-46-37)28-15-19-39(20-16-28)30-17-21-40(22-18-30)36(41)34-4-2-3-26-5-8-29(38)25-35(26)34/h2-14,25,28,30H,15-24H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103776
PNG
((6-Chloro-naphthalen-1-yl)-(4-{2-[4-(4-methoxy-ben...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc2cc(Cl)ccc12
Show InChI InChI=1S/C37H39ClN2O6S/c1-44-31-8-12-33(13-9-31)47(42,43)32-10-5-27(6-11-32)37(45-23-24-46-37)28-15-19-39(20-16-28)30-17-21-40(22-18-30)36(41)35-4-2-3-26-25-29(38)7-14-34(26)35/h2-14,25,28,30H,15-24H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103777
PNG
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]d...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H40N2O7S2/c1-3-22-39(32,33)31-18-14-25(15-19-31)30-16-12-24(13-17-30)29(37-20-21-38-29)23-4-8-27(9-5-23)40(34,35)28-10-6-26(36-2)7-11-28/h4-11,24-25H,3,12-22H2,1-2H3
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33n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00435-8
BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103948
PNG
(US8569521, 144)
Show SMILES CCS(=O)(=O)NC[C@@H]1CCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClF2NO5S2/c1-2-32(27,28)26-12-14-4-3-11-22(33(29,30)16-7-5-15(23)6-8-16)17(14)13-31-21-19(25)10-9-18(24)20(21)22/h5-10,14,17,26H,2-4,11-13H2,1H3/t14-,17-,22-/m0/s1
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US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50129274
PNG
(CHEMBL3629745)
Show SMILES CP1(=O)OCC[C@]2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C23H24ClF2O6PS/c1-33(27)31-12-11-22(14-32-33)9-2-10-23(34(28,29)16-5-3-15(24)4-6-16)19(22)13-30-21-18(26)8-7-17(25)20(21)23/h3-8,19H,2,9-14H2,1H3/t19-,22+,23-,33?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129274
PNG
(CHEMBL3629745)
Show SMILES CP1(=O)OCC[C@]2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C23H24ClF2O6PS/c1-33(27)31-12-11-22(14-32-33)9-2-10-23(34(28,29)16-5-3-15(24)4-6-16)19(22)13-30-21-18(26)8-7-17(25)20(21)23/h3-8,19H,2,9-14H2,1H3/t19-,22+,23-,33?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129269
PNG
(CHEMBL3629738 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@]3(CCOC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2O4S/c23-14-2-4-15(5-3-14)30(26,27)22-9-1-8-21(10-11-28-13-21)18(22)12-29-20-17(25)7-6-16(24)19(20)22/h2-7,18H,1,8-13H2/t18-,21-,22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129273
PNG
(CHEMBL3629744)
Show SMILES CP1(=O)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C22H22ClF2O6PS/c1-32(26)30-12-21(13-31-32)9-2-10-22(33(27,28)15-5-3-14(23)4-6-15)18(21)11-29-20-17(25)8-7-16(24)19(20)22/h3-8,18H,2,9-13H2,1H3/t18-,21?,22-,32?/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM28986
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129273
PNG
(CHEMBL3629744)
Show SMILES CP1(=O)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C22H22ClF2O6PS/c1-32(26)30-12-21(13-31-32)9-2-10-22(33(27,28)15-5-3-14(23)4-6-15)18(21)11-29-20-17(25)8-7-16(24)19(20)22/h3-8,18H,2,9-13H2,1H3/t18-,21?,22-,32?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129278
PNG
(CHEMBL3629742 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)CCSCC3
Show InChI InChI=1S/C23H23ClF2O3S2/c24-15-2-4-16(5-3-15)31(27,28)23-9-1-8-22(10-12-30-13-11-22)19(23)14-29-21-18(26)7-6-17(25)20(21)23/h2-7,19H,1,8-14H2/t19-,23-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129274
PNG
(CHEMBL3629745)
Show SMILES CP1(=O)OCC[C@]2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C23H24ClF2O6PS/c1-33(27)31-12-11-22(14-32-33)9-2-10-23(34(28,29)16-5-3-15(24)4-6-16)19(22)13-30-21-18(26)8-7-17(25)20(21)23/h3-8,19H,2,9-14H2,1H3/t19-,22+,23-,33?/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129269
PNG
(CHEMBL3629738 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@]3(CCOC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2O4S/c23-14-2-4-15(5-3-14)30(26,27)22-9-1-8-21(10-11-28-13-21)18(22)12-29-20-17(25)7-6-16(24)19(20)22/h2-7,18H,1,8-13H2/t18-,21-,22-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129277
PNG
(CHEMBL3629739 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(COC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19ClF2O4S/c22-13-2-4-14(5-3-13)29(25,26)21-9-1-8-20(11-27-12-20)17(21)10-28-19-16(24)7-6-15(23)18(19)21/h2-7,17H,1,8-12H2/t17-,21-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103951
PNG
(US8569521, 202)
Show SMILES CC(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2O5S/c1-13(26)2-9-19-16-12-30-21-18(25)8-7-17(24)20(21)22(16,10-11-29-19)31(27,28)15-5-3-14(23)4-6-15/h3-8,16,19H,2,9-12H2,1H3/t16-,19-,22-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50315283
PNG
(CHEMBL1090210 | N-((6aR,8R,10aS)-10a-(4-chlorophen...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@@H](CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C22H22ClF2NO5S2/c23-14-1-3-16(4-2-14)32(27,28)22-10-9-15(26-33(29,30)17-5-6-17)11-13(22)12-31-21-19(25)8-7-18(24)20(21)22/h1-4,7-8,13,15,17,26H,5-6,9-12H2/t13-,15-,22+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50129273
PNG
(CHEMBL3629744)
Show SMILES CP1(=O)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C22H22ClF2O6PS/c1-32(26)30-12-21(13-31-32)9-2-10-22(33(27,28)15-5-3-14(23)4-6-15)18(21)11-29-20-17(25)8-7-16(24)19(20)22/h3-8,18H,2,9-13H2,1H3/t18-,21?,22-,32?/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129277
PNG
(CHEMBL3629739 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(COC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19ClF2O4S/c22-13-2-4-14(5-3-13)29(25,26)21-9-1-8-20(11-27-12-20)17(21)10-28-19-16(24)7-6-15(23)18(19)21/h2-7,17H,1,8-12H2/t17-,21-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129271
PNG
(CHEMBL3629741 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)CCS(=O)(=O)CC3
Show InChI InChI=1S/C23H23ClF2O5S2/c24-15-2-4-16(5-3-15)33(29,30)23-9-1-8-22(10-12-32(27,28)13-11-22)19(23)14-31-21-18(26)7-6-17(25)20(21)23/h2-7,19H,1,8-14H2/t19-,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103950
PNG
(US8569521, 338)
Show SMILES CCS(=O)(=O)CC[C@@H]1CCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClF2O5S2/c1-2-32(27,28)13-11-15-4-3-12-23(33(29,30)17-7-5-16(24)6-8-17)18(15)14-31-22-20(26)10-9-19(25)21(22)23/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50129276
PNG
(CHEMBL3629737 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES CC1(C)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C24H25ClF2O5S/c1-22(2)31-13-23(14-32-22)10-3-11-24(33(28,29)16-6-4-15(25)5-7-16)19(23)12-30-21-18(27)9-8-17(26)20(21)24/h4-9,19H,3,10-14H2,1-2H3/t19-,24-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129277
PNG
(CHEMBL3629739 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(COC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19ClF2O4S/c22-13-2-4-14(5-3-13)29(25,26)21-9-1-8-20(11-27-12-20)17(21)10-28-19-16(24)7-6-15(23)18(19)21/h2-7,17H,1,8-12H2/t17-,21-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103949
PNG
(US8569521, 141)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CNS(=O)(=O)C(F)(F)F)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19ClF5NO5S2/c22-13-3-5-14(6-4-13)34(29,30)20-9-1-2-12(10-28-35(31,32)21(25,26)27)15(20)11-33-19-17(24)8-7-16(23)18(19)20/h3-8,12,15,28H,1-2,9-11H2/t12-,15-,20-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50129269
PNG
(CHEMBL3629738 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@]3(CCOC3)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2O4S/c23-14-2-4-15(5-3-14)30(26,27)22-9-1-8-21(10-11-28-13-21)18(22)12-29-20-17(25)7-6-16(24)19(20)22/h2-7,18H,1,8-13H2/t18-,21-,22-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50166702
PNG
(2-(1-(4-chlorophenylsulfonyl)cyclohexyl)-1,4-diflu...)
Show SMILES Fc1ccc(F)c(c1)C1(CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClF2O2S/c19-13-4-7-15(8-5-13)24(22,23)18(10-2-1-3-11-18)16-12-14(20)6-9-17(16)21/h4-9,12H,1-3,10-11H2
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM28986
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM28986
PNG
(N-{4-[(4-chlorobenzene)sulfonyl]-4-(2,5-difluoroph...)
Show SMILES Fc1ccc(F)c(c1)[C@]1(CC[C@@H](CC1)NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103952
PNG
(US8569521, 208)
Show SMILES OCC(O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O6S/c23-13-1-4-15(5-2-13)32(28,29)22-9-10-30-19(8-3-14(27)11-26)16(22)12-31-21-18(25)7-6-17(24)20(21)22/h1-2,4-7,14,16,19,26-27H,3,8-12H2/t14?,16-,19-,22-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50129278
PNG
(CHEMBL3629742 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)CCSCC3
Show InChI InChI=1S/C23H23ClF2O3S2/c24-15-2-4-16(5-3-15)31(27,28)23-9-1-8-22(10-12-30-13-11-22)19(23)14-29-21-18(26)7-6-17(25)20(21)23/h2-7,19H,1,8-14H2/t19-,23-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129272
PNG
(CHEMBL3629743 | US9464103, (6aR,7S,10aS)-10a-(4-ch...)
Show SMILES Fc1ccc(F)c2c1OCC1[C@@]3(CCN(C3)S(=O)(=O)C(F)(F)F)CCCC21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClF5NO5S2/c24-14-2-4-15(5-3-14)36(31,32)22-9-1-8-21(10-11-30(13-21)37(33,34)23(27,28)29)18(22)12-35-20-17(26)7-6-16(25)19(20)22/h2-7,18H,1,8-13H2/t18?,21-,22?/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103953
PNG
(US8569521, 442)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@H](CC(=O)NCC(F)(F)F)CC[C@@]21S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H21F8NO4S/c25-17-5-6-18(26)21-20(17)22(38(35,36)16-3-1-14(2-4-16)24(30,31)32)8-7-13(9-15(22)11-37-21)10-19(34)33-12-23(27,28)29/h1-6,13,15H,7-12H2,(H,33,34)/t13-,15-,22+/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50129271
PNG
(CHEMBL3629741 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)CCS(=O)(=O)CC3
Show InChI InChI=1S/C23H23ClF2O5S2/c24-15-2-4-16(5-3-15)33(29,30)23-9-1-8-22(10-12-32(27,28)13-11-22)19(23)14-31-21-18(26)7-6-17(25)20(21)23/h2-7,19H,1,8-14H2/t19-,23-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50129278
PNG
(CHEMBL3629742 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C3(CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)CCSCC3
Show InChI InChI=1S/C23H23ClF2O3S2/c24-15-2-4-16(5-3-15)31(27,28)23-9-1-8-22(10-12-30-13-11-22)19(23)14-29-21-18(26)7-6-17(25)20(21)23/h2-7,19H,1,8-14H2/t19-,23-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electroche...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50315282
PNG
(CHEMBL1090209 | N-((6aR,8R,10aS)-10a-(4-chlorophen...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@@H](CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C20H17ClF5NO5S2/c21-12-1-3-14(4-2-12)33(28,29)19-8-7-13(27-34(30,31)20(24,25)26)9-11(19)10-32-18-16(23)6-5-15(22)17(18)19/h1-6,11,13,27H,7-10H2/t11-,13-,19+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50166702
PNG
(2-(1-(4-chlorophenylsulfonyl)cyclohexyl)-1,4-diflu...)
Show SMILES Fc1ccc(F)c(c1)C1(CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClF2O2S/c19-13-4-7-15(8-5-13)24(22,23)18(10-2-1-3-11-18)16-12-14(20)6-9-17(16)21/h4-9,12H,1-3,10-11H2
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103954
PNG
(US8569521, 292)
Show SMILES O[C@@]12COc3c(F)ccc(F)c3[C@@]1(CC[C@H](C2)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22ClF2NO6S2/c23-13-1-3-15(4-2-13)33(28,29)22-10-9-14(26-34(30,31)16-5-6-16)11-21(22,27)12-32-20-18(25)8-7-17(24)19(20)22/h1-4,7-8,14,16,26-27H,5-6,9-12H2/t14-,21+,22-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
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))
BDBM50129276
PNG
(CHEMBL3629737 | US9464103, (6aR,10aS)-10a-(4-chlor...)
Show SMILES CC1(C)OCC2(CCC[C@@]3([C@H]2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)CO1
Show InChI InChI=1S/C24H25ClF2O5S/c1-22(2)31-13-23(14-32-22)10-3-11-24(33(28,29)16-6-4-15(25)5-7-16)19(23)12-30-21-18(27)9-8-17(26)20(21)24/h4-9,19H,3,10-14H2,1-2H3/t19-,24-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
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))
BDBM50166702
PNG
(2-(1-(4-chlorophenylsulfonyl)cyclohexyl)-1,4-diflu...)
Show SMILES Fc1ccc(F)c(c1)C1(CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClF2O2S/c19-13-4-7-15(8-5-13)24(22,23)18(10-2-1-3-11-18)16-12-14(20)6-9-17(16)21/h4-9,12H,1-3,10-11H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 afte...


J Med Chem 58: 8806-17 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00774
BindingDB Entry DOI: 10.7270/Q2HQ41R9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM103955
PNG
(US8569521, 180)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CNS(=O)(=O)C(F)(F)F)CCC[C@@]21S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H19F8NO5S2/c23-16-7-8-17(24)19-18(16)20(37(32,33)14-5-3-13(4-6-14)21(25,26)27)9-1-2-12(15(20)11-36-19)10-31-38(34,35)22(28,29)30/h3-8,12,15,31H,1-2,9-11H2/t12-,15-,20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
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