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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 6867   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM155152
PNG
(US9000185, 8)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC4CC4)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/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/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))
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=1S/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-/m0/s1
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n/an/a 0.900n/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))
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=1S/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-/m0/s1
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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))
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=1S/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/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))
BDBM155146
PNG
(US9000185, 3)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/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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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))
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=1S/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/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))
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=1S/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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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-secretase 1


(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=1S/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 3.70n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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-/m0/s1
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n/an/a 3.70n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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-/m0/s1
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n/an/a 4.5n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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 6.10n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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 7.40n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
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-secretase 1


(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=1S/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 13n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta-secretase 1


(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=1S/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 18n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta-secretase 1


(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 50n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1-AA 460) was cl...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM155151
PNG
(US9000185, 7, isomer 2)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3[C@]22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/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-/m1/s1
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n/an/a>4.90E+3n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1-AA 460) was cl...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM155148
PNG
(US9000185, 4, isomer 2)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3[C@]22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/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-/m1/s1
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n/an/a>5.00E+3n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1-AA 460) was cl...


US Patent US9000185 (2015)


BindingDB Entry DOI: 10.7270/Q2FB51QT
More data for this
Ligand-Target Pair