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Compile Data Set for Download or QSAR

Found 377 hits of ic50 data for polymerid = 3579   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50220297
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2/t28-,29+/m0/s1
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Article
PubMed
n/an/a 0.300n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM136761
PNG
(US8865911, 20u | US9000182, 10)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?
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n/an/a 0.600n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155100
PNG
(US9000182, 9, isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)C#CC(C)C)CC1
Show InChI InChI=1/C23H29N3O/c1-15(2)5-6-17-7-8-18-14-22(11-9-19(27-4)10-12-22)23(20(18)13-17)25-16(3)21(24)26-23/h7-8,13,15,19H,9-12,14H2,1-4H3,(H2,24,26)/t19-,22-,23-/s2
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n/an/a 0.700n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155101
PNG
(US9000182, 11, isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3[C@@]22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21-/s2
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n/an/a 0.700n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155152
PNG
(US9000185, 8)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC4CC4)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C23H31N3O2/c1-15-21(24)26-23(25-15)20-13-19(28-12-9-16-3-4-16)6-5-17(20)14-22(23)10-7-18(27-2)8-11-22/h5-6,13,16,18H,3-4,7-12,14H2,1-2H3,(H2,24,26)/t18-,22-,23?
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n/an/a 0.800n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155120
PNG
(US9000183, 6 Isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3cc(F)c(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1
Show InChI InChI=1/C25H24ClFN4O/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-/s2
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n/an/a 0.800n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155147
PNG
(US9000185, 4, isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3[C@@]22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17-,21-,22-/s2
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n/an/a 0.900n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM136833
PNG
(US8865911, 73 | US9000182, 21, isomer 1)
Show SMILES CC#Cc1cncc(c1)-c1ccc2C[C@@]3(CC[C@H](O)CC3)[C@]3(N=C(C)C(N)=N3)c2c1
Show InChI InChI=1/C25H26N4O/c1-3-4-17-11-20(15-27-14-17)18-5-6-19-13-24(9-7-21(30)8-10-24)25(22(19)12-18)28-16(2)23(26)29-25/h5-6,11-12,14-15,21,30H,7-10,13H2,1-2H3,(H2,26,29)/t21-,24-,25-/s2
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n/an/a 1n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155133
PNG
(US9000184, 6, isomer 1)
Show SMILES CO[C@H]1CC[C@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cc(OC)cc(c1)C#N
Show InChI InChI=1/C27H30N4O2/c1-17-25(29)31-27(30-17)24-15-20(21-12-18(16-28)13-23(14-21)33-3)5-4-19(24)6-9-26(27)10-7-22(32-2)8-11-26/h4-5,12-15,22H,6-11H2,1-3H3,(H2,29,31)/t22-,26-,27?
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n/an/a 1n/an/an/an/an/an/a



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)

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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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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155150
PNG
(US9000185, 7, isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3[C@@]22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C23H31N3O2/c1-15-21(24)26-23(25-15)20-12-19(28-14-16-4-3-5-16)7-6-17(20)13-22(23)10-8-18(27-2)9-11-22/h6-7,12,16,18H,3-5,8-11,13-14H2,1-2H3,(H2,24,26)/t18-,22-,23-/s2
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n/an/a 1.30n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200301
PNG
(US9226927, 4)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)CCn3cccn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C25H25ClF2N2O6S2/c26-17-2-4-18(5-3-17)38(33,34)25-9-13-35-22(8-14-37(31,32)15-12-30-11-1-10-29-30)19(25)16-36-24-21(28)7-6-20(27)23(24)25/h1-7,10-11,19,22H,8-9,12-16H2/t19?,22-,25-/s2
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n/an/a 1.40n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM136898
PNG
(US8865911, 126 | US9000185, 6)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C23H31N3O2/c1-15-21(24)26-23(25-15)20-12-19(28-14-16-4-3-5-16)7-6-17(20)13-22(23)10-8-18(27-2)9-11-22/h6-7,12,16,18H,3-5,8-11,13-14H2,1-2H3,(H2,24,26)/t18-,22-,23?
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n/an/a 1.5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155099
PNG
(US9000182, 8)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)C#CC(C)C)CC1
Show InChI InChI=1/C23H29N3O/c1-15(2)5-6-17-7-8-18-14-22(11-9-19(27-4)10-12-22)23(20(18)13-17)25-16(3)21(24)26-23/h7-8,13,15,19H,9-12,14H2,1-4H3,(H2,24,26)/t19-,22-,23-/s2
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n/an/a 1.60n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155107
PNG
(US9000182, 15, isomer 1)
Show SMILES CC1=N[C@]2(N=C1N)c1cc(ccc1C[C@@]21CC[C@H](O)CC1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1/C24H23ClN4O/c1-14-22(27)29-24(28-14)21-11-16(18-8-15(13-26)9-19(25)10-18)2-3-17(21)12-23(24)6-4-20(30)5-7-23/h2-3,8-11,20,30H,4-7,12H2,1H3,(H2,27,29)/t20-,23-,24-/s2
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n/an/a 1.60n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155104
PNG
(US9000182, 13, isomer 1)
Show SMILES CC1=N[C@]2(N=C1N)c1cc(OCCCF)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F
Show InChI InChI=1/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(28-10-2-9-22)4-3-14(17)12-20(21)7-5-15(6-8-20)29-19(23)24/h3-4,11,15,19H,2,5-10,12H2,1H3,(H2,25,27)/t15-,20-,21-/s2
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n/an/a 1.60n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155146
PNG
(US9000185, 3)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17-,21-,22?
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n/an/a 1.60n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200304
PNG
(US9226927, 11)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)Cc3ncon3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H21ClF2N2O7S2/c24-14-1-3-15(4-2-14)37(31,32)23-8-9-33-19(7-10-36(29,30)12-20-27-13-35-28-20)16(23)11-34-22-18(26)6-5-17(25)21(22)23/h1-6,13,16,19H,7-12H2/t16?,19-,23-/s2
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n/an/a 1.70n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155119
PNG
(US9000183, 5)
Show SMILES CO[C@H]1CC[C@@]2(Cc3cc(F)c(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1
Show InChI InChI=1/C25H24ClFN4O/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?
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n/an/a 1.70n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200302
PNG
(US9226927, 8a)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)Cc3ccccn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H24ClF2NO6S2/c27-17-4-6-19(7-5-17)38(33,34)26-11-13-35-23(10-14-37(31,32)16-18-3-1-2-12-30-18)20(26)15-36-25-22(29)9-8-21(28)24(25)26/h1-9,12,20,23H,10-11,13-16H2/t20?,23-,26-/s2
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n/an/a 1.90n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155098
PNG
(US9000182, 7, isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)C#CC2CCC2)CC1
Show InChI InChI=1/C24H29N3O/c1-16-22(25)27-24(26-16)21-14-18(7-6-17-4-3-5-17)8-9-19(21)15-23(24)12-10-20(28-2)11-13-23/h8-9,14,17,20H,3-5,10-13,15H2,1-2H3,(H2,25,27)/t20-,23-,24-/s2
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n/an/a 2n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155097
PNG
(US9000182, 6)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)C#CC2CCC2)CC1
Show InChI InChI=1/C24H29N3O/c1-16-22(25)27-24(26-16)21-14-18(7-6-17-4-3-5-17)8-9-19(21)15-23(24)12-10-20(28-2)11-13-23/h8-9,14,17,20H,3-5,10-13,15H2,1-2H3,(H2,25,27)/t20-,23-,24-/s2
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n/an/a 2.10n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155149
PNG
(US9000185, 5)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4(F)F)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C22H27F2N3O2/c1-13-19(25)27-22(26-13)18-9-17(29-12-15-11-21(15,23)24)4-3-14(18)10-20(22)7-5-16(28-2)6-8-20/h3-4,9,15-16H,5-8,10-12H2,1-2H3,(H2,25,27)/t15?,16-,20-,22?
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n/an/a 2.30n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155138
PNG
(US9000184, 8, isomer 2)
Show SMILES CO[C@H]1CC[C@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cncc(c1)C#CC
Show InChI InChI=1/C27H30N4O/c1-4-5-19-14-22(17-29-16-19)21-7-6-20-8-11-26(12-9-23(32-3)10-13-26)27(24(20)15-21)30-18(2)25(28)31-27/h6-7,14-17,23H,8-13H2,1-3H3,(H2,28,31)/t23-,26-,27?
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n/an/a 2.40n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155094
PNG
(US9000182, 3)
Show SMILES CC1=NC2(N=C1N)c1cc(Br)ccc1C[C@@]21CC[C@H](O)CC1
Show InChI InChI=1/C17H20BrN3O/c1-10-15(19)21-17(20-10)14-8-12(18)3-2-11(14)9-16(17)6-4-13(22)5-7-16/h2-3,8,13,22H,4-7,9H2,1H3,(H2,19,21)/t13-,16-,17?
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n/an/a 2.40n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50220270
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-diflu...)
Show SMILES OCCN1CCN(CC1)C(=O)OC1(CC1)[C@H]1CCC[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24(19-16-21(29)18-22(30)17-19)2-1-3-25(33)27(8-9-27)38-26(35)32-12-10-31(11-13-32)14-15-34/h4-7,16-18,24-25,34H,1-3,8-15H2/t24-,25+/m0/s1
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n/an/a 2.40n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50220288
PNG
(1-((2R,6R)-1-(4-chlorophenylsulfonyl)-6-propylpipe...)
Show SMILES CCC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C28H42ClN3O4S/c1-2-7-24-8-6-9-26(32(24)37(34,35)25-12-10-22(29)11-13-25)28(16-17-28)36-27(33)31-20-14-23(15-21-31)30-18-4-3-5-19-30/h10-13,23-24,26H,2-9,14-21H2,1H3/t24-,26-/m1/s1
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n/an/a 2.5n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155106
PNG
(US9000182, 14)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)F)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C21H28FN3O2/c1-13(22)12-27-17-5-4-15-11-20(8-6-16(26-3)7-9-20)21(18(15)10-17)24-14(2)19(23)25-21/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H2,23,25)/t13?,16-,20-,21?
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n/an/a 2.5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155135
PNG
(US9000184, 7, isomer 1)
Show SMILES CO[C@H]1CC[C@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cncc(Cl)c1
Show InChI InChI=1/C24H27ClN4O/c1-15-22(26)29-24(28-15)21-12-17(18-11-19(25)14-27-13-18)4-3-16(21)5-8-23(24)9-6-20(30-2)7-10-23/h3-4,11-14,20H,5-10H2,1-2H3,(H2,26,29)/t20-,23-,24?
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n/an/a 2.5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200314
PNG
(US9226927, 27a)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3ccc[nH]c3=O)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C25H22ClF2NO7S2/c26-15-3-5-16(6-4-15)38(33,34)25-10-12-35-20(9-13-37(31,32)21-2-1-11-29-24(21)30)17(25)14-36-23-19(28)8-7-18(27)22(23)25/h1-8,11,17,20H,9-10,12-14H2,(H,29,30)/t17?,20-,25-/s2
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n/an/a 2.80n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50220271
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-cyclopropy...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1[C@@H](CCC[C@@H]1C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1)C1CC1
Show InChI InChI=1S/C28H40ClN3O4S/c29-22-9-11-24(12-10-22)37(34,35)32-25(21-7-8-21)5-4-6-26(32)28(15-16-28)36-27(33)31-19-13-23(14-20-31)30-17-2-1-3-18-30/h9-12,21,23,25-26H,1-8,13-20H2/t25-,26+/m0/s1
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n/an/a 2.80n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155144
PNG
(US9000185, 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4(C)CC4)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1/C23H31N3O2/c1-15-20(24)26-23(25-15)19-12-18(28-14-21(2)10-11-21)5-4-16(19)13-22(23)8-6-17(27-3)7-9-22/h4-5,12,17H,6-11,13-14H2,1-3H3,(H2,24,26)/t17-,22-,23?
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n/an/a 2.80n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200311
PNG
(US9226927, 25f)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3ccncn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H21ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-9-11-34-20(8-12-36(30,31)21-7-10-28-14-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-7,10,14,17,20H,8-9,11-13H2/t17?,20-,24-/s2
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n/an/a 2.90n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155122
PNG
(US9000183, 7)
Show SMILES CO[C@H]1CC[C@@]2(Cc3cc(F)c(cc3C22N=C(C)C(N)=N2)-c2cncc(Cl)c2)CC1
Show InChI InChI=1/C23H24ClFN4O/c1-13-21(26)29-23(28-13)19-9-18(15-7-16(24)12-27-11-15)20(25)8-14(19)10-22(23)5-3-17(30-2)4-6-22/h7-9,11-12,17H,3-6,10H2,1-2H3,(H2,26,29)/t17-,22-,23?
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n/an/a 3n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155140
PNG
(US9000184, 10, isomer 1)
Show InChI InChI=1/C26H27ClN4O/c1-16-24(29)31-26(30-16)23-14-19(20-11-17(15-28)12-21(27)13-20)4-3-18(23)5-8-25(26)9-6-22(32-2)7-10-25/h3-4,11-14,22H,5-10H2,1-2H3,(H2,29,31)
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n/an/a 3.10n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50220277
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(O)(CC)CC1
Show InChI InChI=1S/C24H35ClN2O5S/c1-3-19-6-5-7-21(27(19)33(30,31)20-10-8-18(25)9-11-20)24(12-13-24)32-22(28)26-16-14-23(29,4-2)15-17-26/h8-11,19,21,29H,3-7,12-17H2,1-2H3/t19-,21-/m1/s1
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n/an/a 3.20n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50220284
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(CC1)N1CCCCC1
Show InChI InChI=1S/C27H40ClN3O4S/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 3.5n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50220302
PNG
(1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(2,2,2-tri...)
Show SMILES FC(F)(F)C[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(Cl)cc1)C1(CC1)OC(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C27H37ClF3N3O4S/c28-20-7-9-23(10-8-20)39(36,37)34-22(19-27(29,30)31)5-4-6-24(34)26(13-14-26)38-25(35)33-17-11-21(12-18-33)32-15-2-1-3-16-32/h7-10,21-22,24H,1-6,11-19H2/t22-,24+/m0/s1
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n/an/a 3.5n/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


Citation and Details
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 3.5n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50220277
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(O)(CC)CC1
Show InChI InChI=1S/C24H35ClN2O5S/c1-3-19-6-5-7-21(27(19)33(30,31)20-10-8-18(25)9-11-20)24(12-13-24)32-22(28)26-16-14-23(29,4-2)15-17-26/h8-11,19,21,29H,3-7,12-17H2,1-2H3/t19-,21-/m1/s1
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n/an/a 4.30n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200307
PNG
(US9226927, 25b)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3cccnn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H21ClF2N2O6S2/c25-15-3-5-16(6-4-15)37(32,33)24-10-12-34-20(9-13-36(30,31)21-2-1-11-28-29-21)17(24)14-35-23-19(27)8-7-18(26)22(23)24/h1-8,11,17,20H,9-10,12-14H2/t17?,20-,24-/s2
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n/an/a 4.5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155142
PNG
(US9000184, 11, isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1/C26H27ClN4O/c1-16-24(29)31-26(30-16)23-14-19(20-11-17(15-28)12-21(27)13-20)4-3-18(23)5-8-25(26)9-6-22(32-2)7-10-25/h3-4,11-14,22H,5-10H2,1-2H3,(H2,29,31)/t22-,25+,26?
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n/an/a 4.5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155123
PNG
(US9000183, 8)
Show SMILES CO[C@H]1CC[C@@]2(Cc3cc(F)c(cc3C22N=C(C)C(N)=N2)-c2cc(F)cc(c2)C#N)CC1
Show InChI InChI=1/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?
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n/an/a 4.80n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM93325
PNG
(Carbamate {3,21}, 1)
Show SMILES OCCN(CCO)C1CCN(CC1)NC(=O)OC1(CC1)[C@H]1CCCC(N1CS(=O)(=O)c1ccc(F)c(F)c1)c1cccc(F)c1
Show InChI InChI=1S/C31H41F3N4O6S/c32-23-4-1-3-22(19-23)28-5-2-6-29(38(28)21-45(42,43)25-7-8-26(33)27(34)20-25)31(11-12-31)44-30(41)35-37-13-9-24(10-14-37)36(15-17-39)16-18-40/h1,3-4,7-8,19-20,24,28-29,39-40H,2,5-6,9-18,21H2,(H,35,41)/t28?,29-/m1/s1
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n/an/a 4.90n/an/an/an/a7.037



Schering-Plough Research Institute



Assay Description
Inhibition assay using gamma-secretase.


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200308
PNG
(US9226927, 25c)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3cnccn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H21ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)21-13-28-9-10-29-21)17(24)14-35-23-19(27)6-5-18(26)22(23)24/h1-6,9-10,13,17,20H,7-8,11-12,14H2/t17?,20-,24-/s2
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n/an/a 5.5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200305
PNG
(US9226927, 14)
Show SMILES Cc1nc(CS(=O)(=O)CC[C@@H]2OCC[C@@]3(C2COc2c(F)ccc(F)c32)S(=O)(=O)c2ccc(Cl)cc2)no1
Show InChI InChI=1/C24H23ClF2N2O7S2/c1-14-28-21(29-36-14)13-37(30,31)11-8-20-17-12-35-23-19(27)7-6-18(26)22(23)24(17,9-10-34-20)38(32,33)16-4-2-15(25)3-5-16/h2-7,17,20H,8-13H2,1H3/t17?,20-,24-/s2
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n/an/a 5.80n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50020865
PNG
(CHEMBL3286988)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2cccc(Cl)c2)cc(OC)c1O
Show InChI InChI=1S/C20H15ClN2O4S/c1-26-15-6-11(7-16(27-2)18(15)24)8-17-19(25)23-10-14(22-20(23)28-17)12-4-3-5-13(21)9-12/h3-10,24H,1-2H3/b17-8-
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n/an/a 6n/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


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM93326
PNG
(Carbamate {3,19}, 2)
Show SMILES Fc1cccc(c1)C1CCC[C@@H](N1CS(=O)(=O)c1ccc(F)c(F)c1)C1(CC1)OC(=O)NN1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C31H39F3N4O4S/c32-23-6-3-5-22(19-23)28-7-4-8-29(38(28)21-43(40,41)25-9-10-26(33)27(34)20-25)31(13-14-31)42-30(39)35-37-17-11-24(12-18-37)36-15-1-2-16-36/h3,5-6,9-10,19-20,24,28-29H,1-2,4,7-8,11-18,21H2,(H,35,39)/t28?,29-/m1/s1
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n/an/a 6.10n/an/an/an/a7.037



Schering-Plough Research Institute



Assay Description
Inhibition assay using gamma-secretase.


Citation and Details
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200310
PNG
(US9226927, 25e)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)c3ncccn3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H21ClF2N2O6S2/c25-15-2-4-16(5-3-15)37(32,33)24-9-12-34-20(8-13-36(30,31)23-28-10-1-11-29-23)17(24)14-35-22-19(27)7-6-18(26)21(22)24/h1-7,10-11,17,20H,8-9,12-14H2/t17?,20-,24-/s2
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n/an/a 6.40n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM200303
PNG
(US9226927, 8b)
Show SMILES Fc1ccc(F)c2c1OCC1[C@H](CCS(=O)(=O)Cc3cccnc3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H24ClF2NO6S2/c27-18-3-5-19(6-4-18)38(33,34)26-10-12-35-23(9-13-37(31,32)16-17-2-1-11-30-14-17)20(26)15-36-25-22(29)8-7-21(28)24(25)26/h1-8,11,14,20,23H,9-10,12-13,15-16H2/t20?,23-,26-/s2
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n/an/a 6.60n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
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