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Compile Data Set for Download or QSAR

Found 452 hits of ic50 data for polymerid = 3579   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM?mit=repeat
Kd
nM
EC50/IC50
nM?mit=repeat
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220283
PNG
(1-((2R,6R)-1-(3,4-difluorophenylsulfonyl)-6-ethylp...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(F)c(F)c1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C27H39F2N3O4S/c1-2-20-7-6-8-25(32(20)37(34,35)22-9-10-23(28)24(29)19-22)27(13-14-27)36-26(33)31-17-11-21(12-18-31)30-15-4-3-5-16-30/h9-10,19-21,25H,2-8,11-18H2,1H3/t20-,25-/m1/s1
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n/an/a 6.90n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220291
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C25H38ClN3O5S/c1-4-20-6-5-7-22(29(20)35(32,33)21-10-8-19(26)9-11-21)25(12-13-25)34-23(31)27-14-16-28(17-15-27)24(2,3)18-30/h8-11,20,22,30H,4-7,12-18H2,1-3H3/t20-,22-/m1/s1
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n/an/a 6.90n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM186047
PNG
(US9163011, 1)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@@]1(C)N=C(N)OCC1(F)F)C#N
Show InChI InChI=1S/C18H15F3N6O2/c1-9-5-10(6-22)7-24-13(9)15(28)26-12-4-3-11(19)14(25-12)17(2)18(20,21)8-29-16(23)27-17/h3-5,7H,8H2,1-2H3,(H2,23,27)(H,25,26,28)/t17-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50020859
PNG
(CHEMBL3286982)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2ccc(Cl)cc2)cc(OC)c1O
Show InChI InChI=1S/C20H15ClN2O4S/c1-26-15-7-11(8-16(27-2)18(15)24)9-17-19(25)23-10-14(22-20(23)28-17)12-3-5-13(21)6-4-12/h3-10,24H,1-2H3/b17-9-
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n/an/a 7n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM186049
PNG
(US9163011, 3)
Show SMILES CC1(C)OC(N)=N[C@](C)(c2nc(NC(=O)c3ncc(cc3Cl)C#N)ccc2F)C1(F)F
Show InChI InChI=1S/C19H16ClF3N6O2/c1-17(2)19(22,23)18(3,29-16(25)31-17)14-11(21)4-5-12(27-14)28-15(30)13-10(20)6-9(7-24)8-26-13/h4-6,8H,1-3H3,(H2,25,29)(H,27,28,30)/t18-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM93327
PNG
(Carbamate {5,21}, 3)
Show SMILES Cc1ccc(cc1F)S(=O)(=O)CN1C(CCC[C@@H]1C1(CC1)OC(=O)NN1CCC(CC1)N(CCO)CCO)c1cccc(F)c1
Show InChI InChI=1S/C32H44F2N4O6S/c1-23-8-9-27(21-28(23)34)45(42,43)22-38-29(24-4-2-5-25(33)20-24)6-3-7-30(38)32(12-13-32)44-31(41)35-37-14-10-26(11-15-37)36(16-18-39)17-19-40/h2,4-5,8-9,20-21,26,29-30,39-40H,3,6-7,10-19,22H2,1H3,(H,35,41)/t29?,30-/m1/s1
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n/an/a 7.20n/an/an/an/a7.037



Schering-Plough Research Institute



Assay Description
Inhibition assay using gamma-secretase.


J Comb Chem 10: 56-62


Article DOI: 10.1021/cc700100r
BindingDB Entry DOI: 10.7270/Q2ZS2V3P
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM93328
PNG
(Carbamate {3,17}, 4)
Show SMILES Fc1cccc(c1)C1CCC[C@@H](N1CS(=O)(=O)c1ccc(F)c(F)c1)C1(CC1)OC(=O)NN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C32H41F3N4O4S/c33-24-7-4-6-23(20-24)29-10-5-11-30(39(29)22-44(41,42)26-12-13-27(34)28(35)21-26)32(14-15-32)43-31(40)36-38-18-16-37(17-19-38)25-8-2-1-3-9-25/h4,6-7,12-13,20-21,25,29-30H,1-3,5,8-11,14-19,22H2,(H,36,40)/t29?,30-/m1/s1
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n/an/a 7.30n/an/an/an/a7.037



Schering-Plough Research Institute



Assay Description
Inhibition assay using gamma-secretase.


J Comb Chem 10: 56-62


Article DOI: 10.1021/cc700100r
BindingDB Entry DOI: 10.7270/Q2ZS2V3P
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM155124
PNG
(US9000183, 9 Isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3cc(F)c(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(F)cc(c2)C#N)CC1
Show InChI InChI=1S/C25H24F2N4O/c1-14-23(29)31-25(30-14)21-11-20(16-7-15(13-28)8-18(26)9-16)22(27)10-17(21)12-24(25)5-3-19(32-2)4-6-24/h7-11,19H,3-6,12H2,1-2H3,(H2,29,31)/t19-,24-,25-/m0/s1
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n/an/a 7.40n/an/an/an/an/a37



Astrazeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent...


US Patent US9000183 (2015)


BindingDB Entry DOI: 10.7270/Q2PR7TQD
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM93329
PNG
(Carbamate {5,19}, 5)
Show SMILES Cc1ccc(cc1F)S(=O)(=O)CN1C(CCC[C@@H]1C1(CC1)OC(=O)NN1CCC(CC1)N1CCCC1)c1cccc(F)c1
Show InChI InChI=1S/C32H42F2N4O4S/c1-23-10-11-27(21-28(23)34)43(40,41)22-38-29(24-6-4-7-25(33)20-24)8-5-9-30(38)32(14-15-32)42-31(39)35-37-18-12-26(13-19-37)36-16-2-3-17-36/h4,6-7,10-11,20-21,26,29-30H,2-3,5,8-9,12-19,22H2,1H3,(H,35,39)/t29?,30-/m1/s1
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n/an/a 7.5n/an/an/an/a7.037



Schering-Plough Research Institute



Assay Description
Inhibition assay using gamma-secretase.


J Comb Chem 10: 56-62


Article DOI: 10.1021/cc700100r
BindingDB Entry DOI: 10.7270/Q2ZS2V3P
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220275
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CC2CCC(C1)N2CCO
Show InChI InChI=1S/C25H36ClN3O5S/c1-2-19-4-3-5-23(29(19)35(32,33)22-10-6-18(26)7-11-22)25(12-13-25)34-24(31)27-16-20-8-9-21(17-27)28(20)14-15-30/h6-7,10-11,19-21,23,30H,2-5,8-9,12-17H2,1H3/t19-,20?,21?,23-/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of cell Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM186048
PNG
(US9163011, 2)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F
Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM93330
PNG
(Carbamate {1,21}, 6)
Show SMILES OCCN(CCO)C1CCN(CC1)NC(=O)OC1(CC1)[C@H]1CCCC(N1CS(=O)(=O)c1cccc(F)c1)c1cccc(F)c1
Show InChI InChI=1S/C31H42F2N4O6S/c32-24-5-1-4-23(20-24)28-8-3-9-29(37(28)22-44(41,42)27-7-2-6-25(33)21-27)31(12-13-31)43-30(40)34-36-14-10-26(11-15-36)35(16-18-38)17-19-39/h1-2,4-7,20-21,26,28-29,38-39H,3,8-19,22H2,(H,34,40)/t28?,29-/m1/s1
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n/an/a 8.20n/an/an/an/a7.037



Schering-Plough Research Institute



Assay Description
Inhibition assay using gamma-secretase.


J Comb Chem 10: 56-62


Article DOI: 10.1021/cc700100r
BindingDB Entry DOI: 10.7270/Q2ZS2V3P
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220291
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C25H38ClN3O5S/c1-4-20-6-5-7-22(29(20)35(32,33)21-10-8-19(26)9-11-21)25(12-13-25)34-23(31)27-14-16-28(17-15-27)24(2,3)18-30/h8-11,20,22,30H,4-7,12-18H2,1-3H3/t20-,22-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of cell Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM155145
PNG
(US9000185, 2)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC(F)(F)C4)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/C23H29F2N3O2/c1-14-20(26)28-23(27-14)19-9-18(30-13-15-10-22(24,25)11-15)4-3-16(19)12-21(23)7-5-17(29-2)6-8-21/h3-4,9,15,17H,5-8,10-13H2,1-2H3,(H2,26,28)/t17-,21-,23?
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n/an/a 8.40n/an/an/an/an/a37



AstraZeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220274
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CCO)(CC1)OC
Show InChI InChI=1S/C25H37ClN2O6S/c1-3-20-5-4-6-22(28(20)35(31,32)21-9-7-19(26)8-10-21)25(11-12-25)34-23(30)27-16-13-24(33-2,14-17-27)15-18-29/h7-10,20,22,29H,3-6,11-18H2,1-2H3/t20-,22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220299
PNG
(1-((2R,6R)-1-(3,4-difluorophenylsulfonyl)-6-ethylp...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(F)c(F)c1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C25H37F2N3O5S/c1-4-18-6-5-7-22(30(18)36(33,34)19-8-9-20(26)21(27)16-19)25(10-11-25)35-23(32)28-12-14-29(15-13-28)24(2,3)17-31/h8-9,16,18,22,31H,4-7,10-15,17H2,1-3H3/t18-,22-/m1/s1
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n/an/a 9.60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM93331
PNG
(Carbamate {3,13}, 7)
Show SMILES OCCN1CCN(CC1)NC(=O)OC1(CC1)[C@H]1CCCC(N1CS(=O)(=O)c1ccc(F)c(F)c1)c1cccc(F)c1
Show InChI InChI=1S/C28H35F3N4O5S/c29-21-4-1-3-20(17-21)25-5-2-6-26(35(25)19-41(38,39)22-7-8-23(30)24(31)18-22)28(9-10-28)40-27(37)32-34-13-11-33(12-14-34)15-16-36/h1,3-4,7-8,17-18,25-26,36H,2,5-6,9-16,19H2,(H,32,37)/t25?,26-/m1/s1
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n/an/a 9.80n/an/an/an/a7.037



Schering-Plough Research Institute



Assay Description
Inhibition assay using gamma-secretase.


J Comb Chem 10: 56-62


Article DOI: 10.1021/cc700100r
BindingDB Entry DOI: 10.7270/Q2ZS2V3P
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220281
PNG
(1-((2R,6R)-6-ethyl-1-(4-fluorophenylsulfonyl)piper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(F)cc1)C1(CC1)OC(=O)N1CCN(CC1)C(C)(C)CO
Show InChI InChI=1S/C25H38FN3O5S/c1-4-20-6-5-7-22(29(20)35(32,33)21-10-8-19(26)9-11-21)25(12-13-25)34-23(31)27-14-16-28(17-15-27)24(2,3)18-30/h8-11,20,22,30H,4-7,12-18H2,1-3H3/t20-,22-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220292
PNG
((S)-1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylp...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCO)[C@@H](C)C1
Show InChI InChI=1S/C24H36ClN3O5S/c1-3-20-5-4-6-22(28(20)34(31,32)21-9-7-19(25)8-10-21)24(11-12-24)33-23(30)27-14-13-26(15-16-29)18(2)17-27/h7-10,18,20,22,29H,3-6,11-17H2,1-2H3/t18-,20+,22+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of cell Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
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))
BDBM155130
PNG
(US9000184, 4)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cncc(Cl)c1
Show InChI InChI=1S/C20H19ClN4/c1-12-18(22)25-20(24-12)17-9-14(15-8-16(21)11-23-10-15)3-2-13(17)4-5-19(20)6-7-19/h2-3,8-11H,4-7H2,1H3,(H2,22,25)
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n/an/a 11n/an/an/an/an/a37



AstraZeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent...


US Patent US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220303
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C23H34ClN3O5S/c1-2-19-4-3-5-21(27(19)33(30,31)20-8-6-18(24)7-9-20)23(10-11-23)32-22(29)26-14-12-25(13-15-26)16-17-28/h6-9,19,21,28H,2-5,10-17H2,1H3/t19-,21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 12n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of self-mediated amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay


Eur J Med Chem 116: 200-209 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.077
BindingDB Entry DOI: 10.7270/Q2XK8HGC
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220280
PNG
((S)-1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylp...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCO)C[C@@H]1C
Show InChI InChI=1S/C24H36ClN3O5S/c1-3-20-5-4-6-22(28(20)34(31,32)21-9-7-19(25)8-10-21)24(11-12-24)33-23(30)27-14-13-26(15-16-29)17-18(27)2/h7-10,18,20,22,29H,3-6,11-17H2,1-2H3/t18-,20+,22+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM186055
PNG
(US9163011, 9)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C16H12Cl2F3N5O2/c1-15(16(20,21)6-28-14(22)26-15)12-9(19)2-3-10(24-12)25-13(27)11-8(18)4-7(17)5-23-11/h2-5H,6H2,1H3,(H2,22,26)(H,24,25,27)/t15-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220296
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropy...)
Show SMILES CC(C)(CO)N1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H38ClN3O5S/c1-25(2,18-31)29-16-14-28(15-17-29)24(32)35-26(12-13-26)23-5-3-4-22(19-6-7-19)30(23)36(33,34)21-10-8-20(27)9-11-21/h8-11,19,22-23,31H,3-7,12-18H2,1-2H3/t22-,23+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM155117
PNG
(US9000183, 3)
Show SMILES CO[C@H]1CC[C@@]2(Cc3cc(C)c(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)[N+]#[C-])CC1
Show InChI InChI=1S/C26H27ClN4O/c1-15-9-18-14-25(7-5-21(32-4)6-8-25)26(30-16(2)24(28)31-26)23(18)13-22(15)17-10-19(27)12-20(11-17)29-3/h9-13,21H,5-8,14H2,1-2,4H3,(H2,28,31)/t21-,25-,26?
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n/an/a 12n/an/an/an/an/a37



Astrazeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent...


US Patent US9000183 (2015)


BindingDB Entry DOI: 10.7270/Q2PR7TQD
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))
BDBM186075
PNG
(US9163011, 30)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C15H12ClF5N6O2/c1-14(15(20,21)5-29-13(22)25-14)10-7(17)2-3-8(23-10)24-11(28)9-6(16)4-27(26-9)12(18)19/h2-4,12H,5H2,1H3,(H2,22,25)(H,23,24,28)/t14-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220292
PNG
((S)-1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylp...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCO)[C@@H](C)C1
Show InChI InChI=1S/C24H36ClN3O5S/c1-3-20-5-4-6-22(28(20)34(31,32)21-9-7-19(25)8-10-21)24(11-12-24)33-23(30)27-14-13-26(15-16-29)18(2)17-27/h7-10,18,20,22,29H,3-6,11-17H2,1-2H3/t18-,20+,22+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220280
PNG
((S)-1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylp...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCO)C[C@@H]1C
Show InChI InChI=1S/C24H36ClN3O5S/c1-3-20-5-4-6-22(28(20)34(31,32)21-9-7-19(25)8-10-21)24(11-12-24)33-23(30)27-14-13-26(15-16-29)17-18(27)2/h7-10,18,20,22,29H,3-6,11-17H2,1-2H3/t18-,20+,22+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of cell Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220278
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(2,2,2-tri...)
Show SMILES OCCN1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@@H](CC(F)(F)F)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H31ClF3N3O5S/c24-17-4-6-19(7-5-17)36(33,34)30-18(16-23(25,26)27)2-1-3-20(30)22(8-9-22)35-21(32)29-12-10-28(11-13-29)14-15-31/h4-7,18,20,31H,1-3,8-16H2/t18-,20+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM186080
PNG
(US9163011, 35)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C17H13F3N6O2/c1-16(17(19,20)8-28-15(22)26-16)13-10(18)3-5-12(24-13)25-14(27)11-4-2-9(6-21)7-23-11/h2-5,7H,8H2,1H3,(H2,22,26)(H,24,25,27)/t16-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50182409
PNG
((2R,3S)-N1-((S)-1-(3-(phenylamino)benzyl)-2-oxoaze...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccccc3)c2)C1=O)C(N)=O
Show InChI InChI=1S/C30H42N4O3/c1-4-11-25(28(31)35)26(18-21(2)3)29(36)33-27-16-8-9-17-34(30(27)37)20-22-12-10-15-24(19-22)32-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,32H,4,8-9,11,16-18,20H2,1-3H3,(H2,31,35)(H,33,36)/t25-,26+,27-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of beta-amyloid peptide production in CHO N9 cell line


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220286
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-ethylpiper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCN(CCCO)CC1
Show InChI InChI=1S/C24H36ClN3O5S/c1-2-20-5-3-6-22(28(20)34(31,32)21-9-7-19(25)8-10-21)24(11-12-24)33-23(30)27-16-14-26(15-17-27)13-4-18-29/h7-10,20,22,29H,2-6,11-18H2,1H3/t20-,22-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of cell Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220287
PNG
((2S)-9-(4-chlorophenylsulfonyl)-9-aza-bicyclo[3.3....)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1C2CCCC1[C@H](CC2)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C25H36ClN3O4S/c26-19-7-10-22(11-8-19)34(31,32)29-21-5-4-6-23(29)24(12-9-21)33-25(30)28-17-13-20(14-18-28)27-15-2-1-3-16-27/h7-8,10-11,20-21,23-24H,1-6,9,12-18H2/t21?,23?,24-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220279
PNG
(1-((2R,6R)-6-ethyl-1-(4-fluorophenylsulfonyl)piper...)
Show SMILES CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(F)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C27H40FN3O4S/c1-2-22-7-6-8-25(31(22)36(33,34)24-11-9-21(28)10-12-24)27(15-16-27)35-26(32)30-19-13-23(14-20-30)29-17-4-3-5-18-29/h9-12,22-23,25H,2-8,13-20H2,1H3/t22-,25-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50196898
PNG
(((2R,6S)-1-(4-chlorophenylsulfonyl)-6-phenylpiperi...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](COC(=O)N2CCC(CC2)N2CCCCC2)CCC[C@H]1c1ccccc1
Show InChI InChI=1S/C29H38ClN3O4S/c30-24-12-14-27(15-13-24)38(35,36)33-26(10-7-11-28(33)23-8-3-1-4-9-23)22-37-29(34)32-20-16-25(17-21-32)31-18-5-2-6-19-31/h1,3-4,8-9,12-15,25-26,28H,2,5-7,10-11,16-22H2/t26-,28+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase


Bioorg Med Chem Lett 17: 3010-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.055
BindingDB Entry DOI: 10.7270/Q2QJ7H0H
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM155139
PNG
(US9000184, 9)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C22H19ClN4/c1-13-20(25)27-22(26-13)19-11-16(17-8-14(12-24)9-18(23)10-17)3-2-15(19)4-5-21(22)6-7-21/h2-3,8-11H,4-7H2,1H3,(H2,25,27)
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n/an/a 16n/an/an/an/an/a37



AstraZeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent...


US Patent US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50220285
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropy...)
Show SMILES OCCCN1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H36ClN3O5S/c26-20-7-9-21(10-8-20)35(32,33)29-22(19-5-6-19)3-1-4-23(29)25(11-12-25)34-24(31)28-16-14-27(15-17-28)13-2-18-30/h7-10,19,22-23,30H,1-6,11-18H2/t22-,23+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase assessed as reduction of membrane Abeta40 level


Bioorg Med Chem Lett 17: 5330-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.013
BindingDB Entry DOI: 10.7270/Q21G0KZB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM155111
PNG
(US9000182, 18)
Show SMILES CC[C@@H](C)Oc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1
Show InChI InChI=1S/C22H31N3O2/c1-5-14(2)27-18-7-6-16-13-21(10-8-17(26-4)9-11-21)22(19(16)12-18)24-15(3)20(23)25-22/h6-7,12,14,17H,5,8-11,13H2,1-4H3,(H2,23,25)/t14-,17-,21-,22?/m1/s1
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n/an/a 16n/an/an/an/an/a37



AstraZeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent...


US Patent US9000182 (2015)


BindingDB Entry DOI: 10.7270/Q2TH8KDP
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))
BDBM50165344
PNG
(CHEMBL3800453)
Show SMILES Oc1ccc(cc1O)C(=O)OCC(=O)Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C22H20N2O5/c25-18-10-9-13(11-19(18)26)22(28)29-12-20(27)24-21-14-5-1-3-7-16(14)23-17-8-4-2-6-15(17)21/h1,3,5,7,9-11,25-26H,2,4,6,8,12H2,(H,23,24,27)
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n/an/a 17n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of self-mediated amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay


Eur J Med Chem 116: 200-209 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.077
BindingDB Entry DOI: 10.7270/Q2XK8HGC
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50410864
PNG
(CHEMBL208504)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccc(F)c(Cl)c3)c2)C1=O)C(N)=O
Show InChI InChI=1S/C30H40ClFN4O3/c1-4-8-23(28(33)37)24(15-19(2)3)29(38)35-27-11-5-6-14-36(30(27)39)18-20-9-7-10-21(16-20)34-22-12-13-26(32)25(31)17-22/h7,9-10,12-13,16-17,19,23-24,27,34H,4-6,8,11,14-15,18H2,1-3H3,(H2,33,37)(H,35,38)/t23-,24+,27-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of beta-amyloid peptide production in CHO N9 cell line


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50410871
PNG
(CHEMBL208350)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3cccc(C)c3)c2)C1=O)C(N)=O
Show InChI InChI=1S/C31H44N4O3/c1-5-10-26(29(32)36)27(17-21(2)3)30(37)34-28-15-6-7-16-35(31(28)38)20-23-12-9-14-25(19-23)33-24-13-8-11-22(4)18-24/h8-9,11-14,18-19,21,26-28,33H,5-7,10,15-17,20H2,1-4H3,(H2,32,36)(H,34,37)/t26-,27+,28-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of beta-amyloid peptide production in CHO N9 cell line


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
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