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Patent code US9000184

Compile Data Set for Download or QSAR
Found 31 hits of Enzyme Inhibition Constant Data   
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
Amyloid-beta precursor 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 |r,wD:5.8,2.1,c:24,t:20,(8.59,-3.86,;7.82,-2.52,;6.28,-2.52,;5.51,-1.19,;3.97,-1.19,;3.2,-2.52,;3.97,-3.86,;5.51,-3.86,;2.8,-4.01,;1.32,-4.41,;.23,-3.32,;-1.26,-3.72,;-2.35,-2.63,;-1.95,-1.14,;-.46,-.74,;.63,-1.83,;2.11,-1.43,;.87,-.53,;1.34,.94,;.57,2.27,;2.88,.94,;3.65,2.27,;3.36,-.53,;-3.04,-.05,;-2.64,1.43,;-3.73,2.52,;-3.33,4.01,;-1.84,4.41,;-5.22,2.12,;-5.62,.64,;-4.53,-.45,;-7.1,.24,;-8.59,-.16,)|
Show InChI InChI=1S/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/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
Amyloid-beta precursor 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 |r,wD:5.8,2.1,c:24,t:20,(9.34,-2.91,;8.57,-1.58,;7.03,-1.58,;6.26,-.25,;4.72,-.25,;3.95,-1.58,;4.72,-2.91,;6.26,-2.91,;3.55,-3.07,;2.06,-3.47,;.97,-2.38,;-.52,-2.78,;-1.61,-1.69,;-1.21,-.2,;.28,.2,;1.37,-.89,;2.86,-.49,;1.61,.41,;2.09,1.88,;1.32,3.21,;3.63,1.88,;4.4,3.21,;4.1,.41,;-2.3,.89,;-1.9,2.38,;-2.99,3.47,;-4.47,3.07,;-4.87,1.58,;-3.78,.49,;-6.36,1.18,;-7.85,.78,;-9.34,.38,)|
Show InChI InChI=1S/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/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
Amyloid-beta precursor 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 |r,wD:5.8,2.1,c:24,t:20,(7.85,-2.91,;7.08,-1.58,;5.54,-1.58,;4.77,-.25,;3.23,-.25,;2.46,-1.58,;3.23,-2.91,;4.77,-2.91,;2.06,-3.07,;.57,-3.47,;-.52,-2.38,;-2,-2.78,;-3.09,-1.69,;-2.69,-.2,;-1.21,.2,;-.12,-.89,;1.37,-.49,;.12,.41,;.6,1.88,;-.17,3.21,;2.14,1.88,;2.91,3.21,;2.61,.41,;-3.78,.89,;-3.39,2.38,;-4.47,3.47,;-5.96,3.07,;-6.36,1.58,;-7.85,1.18,;-5.27,.49,)|
Show InChI InChI=1S/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/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
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155140
PNG
(US9000184, 10, isomer 1)
Show SMILES COC1CCC2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cc(Cl)cc(c1)C#N |c:24,t:20|
Show InChI InChI=1S/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/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-secretase 1


(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 |r,wU:2.1,wD:5.8,c:24,t:20,(8.59,-3.66,;7.82,-2.32,;6.28,-2.32,;5.51,-3.66,;3.97,-3.66,;3.2,-2.32,;3.97,-.99,;5.51,-.99,;2.8,-3.81,;1.32,-4.21,;.23,-3.12,;-1.26,-3.52,;-2.35,-2.43,;-1.95,-.94,;-.46,-.54,;.63,-1.63,;2.11,-1.23,;.87,-.33,;1.34,1.13,;.57,2.47,;2.88,1.13,;3.65,2.47,;3.36,-.33,;-3.04,.15,;-2.64,1.63,;-3.73,2.72,;-3.33,4.21,;-5.22,2.32,;-5.62,.84,;-4.53,-.25,;-7.1,.44,;-8.59,.04,)|
Show InChI InChI=1S/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 3.60n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Amyloid-beta precursor 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 |r,wU:2.1,wD:5.8,c:24,t:20,(8.59,-3.66,;7.82,-2.32,;6.28,-2.32,;5.51,-3.66,;3.97,-3.66,;3.2,-2.32,;3.97,-.99,;5.51,-.99,;2.8,-3.81,;1.32,-4.21,;.23,-3.12,;-1.26,-3.52,;-2.35,-2.43,;-1.95,-.94,;-.46,-.54,;.63,-1.63,;2.11,-1.23,;.87,-.33,;1.34,1.13,;.57,2.47,;2.88,1.13,;3.65,2.47,;3.36,-.33,;-3.04,.15,;-2.64,1.63,;-3.73,2.72,;-3.33,4.21,;-5.22,2.32,;-5.62,.84,;-4.53,-.25,;-7.1,.44,;-8.59,.04,)|
Show InChI InChI=1S/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/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-secretase 1


(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 |r,wD:5.8,2.1,c:24,t:20,(8.59,-3.86,;7.82,-2.52,;6.28,-2.52,;5.51,-1.19,;3.97,-1.19,;3.2,-2.52,;3.97,-3.86,;5.51,-3.86,;2.8,-4.01,;1.32,-4.41,;.23,-3.32,;-1.26,-3.72,;-2.35,-2.63,;-1.95,-1.14,;-.46,-.74,;.63,-1.83,;2.11,-1.43,;.87,-.53,;1.34,.94,;.57,2.27,;2.88,.94,;3.65,2.27,;3.36,-.53,;-3.04,-.05,;-2.64,1.43,;-3.73,2.52,;-3.33,4.01,;-1.84,4.41,;-5.22,2.12,;-5.62,.64,;-4.53,-.45,;-7.1,.24,;-8.59,-.16,)|
Show InChI InChI=1S/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 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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155140
PNG
(US9000184, 10, isomer 1)
Show SMILES COC1CCC2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cc(Cl)cc(c1)C#N |c:24,t:20|
Show InChI InChI=1S/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 5.70n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155130
PNG
(US9000184, 4)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cncc(Cl)c1 |c:4,t:1|
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-secretase 1


(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 |r,wD:5.8,2.1,c:24,t:20,(7.85,-2.91,;7.08,-1.58,;5.54,-1.58,;4.77,-.25,;3.23,-.25,;2.46,-1.58,;3.23,-2.91,;4.77,-2.91,;2.06,-3.07,;.57,-3.47,;-.52,-2.38,;-2,-2.78,;-3.09,-1.69,;-2.69,-.2,;-1.21,.2,;-.12,-.89,;1.37,-.49,;.12,.41,;.6,1.88,;-.17,3.21,;2.14,1.88,;2.91,3.21,;2.61,.41,;-3.78,.89,;-3.39,2.38,;-4.47,3.47,;-5.96,3.07,;-6.36,1.58,;-7.85,1.18,;-5.27,.49,)|
Show InChI InChI=1S/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 14n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155139
PNG
(US9000184, 9)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cc(Cl)cc(c1)C#N |c:4,t:1|
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 15n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155139
PNG
(US9000184, 9)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cc(Cl)cc(c1)C#N |c:4,t:1|
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
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155136
PNG
(US9000184, 7, isomer 2)
Show SMILES CO[C@H]1CC[C@@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cncc(Cl)c1 |r,wU:2.1,wD:5.8,c:24,t:20,(7.85,-2.91,;7.08,-1.58,;5.54,-1.58,;4.77,-2.91,;3.23,-2.91,;2.46,-1.58,;3.23,-.25,;4.77,-.25,;2.06,-3.07,;.57,-3.47,;-.52,-2.38,;-2,-2.78,;-3.09,-1.69,;-2.69,-.2,;-1.21,.2,;-.12,-.89,;1.37,-.49,;.12,.41,;.6,1.88,;-.17,3.21,;2.14,1.88,;2.91,3.21,;2.61,.41,;-3.78,.89,;-3.39,2.38,;-4.47,3.47,;-5.96,3.07,;-6.36,1.58,;-7.85,1.18,;-5.27,.49,)|
Show InChI InChI=1S/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 19n/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-secretase 1


(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 |r,wD:5.8,2.1,c:24,t:20,(9.34,-2.91,;8.57,-1.58,;7.03,-1.58,;6.26,-.25,;4.72,-.25,;3.95,-1.58,;4.72,-2.91,;6.26,-2.91,;3.55,-3.07,;2.06,-3.47,;.97,-2.38,;-.52,-2.78,;-1.61,-1.69,;-1.21,-.2,;.28,.2,;1.37,-.89,;2.86,-.49,;1.61,.41,;2.09,1.88,;1.32,3.21,;3.63,1.88,;4.4,3.21,;4.1,.41,;-2.3,.89,;-1.9,2.38,;-2.99,3.47,;-4.47,3.07,;-4.87,1.58,;-3.78,.49,;-6.36,1.18,;-7.85,.78,;-9.34,.38,)|
Show InChI InChI=1S/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 19n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155128
PNG
(US9000184, 2)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cc(F)cc(c1)C#N |c:4,t:1|
Show InChI InChI=1S/C22H19FN4/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 23n/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-secretase 1


(Homo sapiens (Human))		BDBM155130
PNG
(US9000184, 4)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cncc(Cl)c1 |c:4,t:1|
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 30n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155131
PNG
(US9000184, 5, isomer 1)
Show SMILES CO[C@H]1CC[C@]2(CC1)CCc1ccc(Br)cc1C21N=C(C)C(N)=N1 |r,wD:5.8,2.1,c:25,t:21,(6,.4,;4.67,1.17,;3.33,.4,;2,1.17,;.67,.4,;.67,-1.14,;2,-1.91,;3.33,-1.14,;.67,-2.68,;-.67,-3.45,;-2,-2.68,;-3.33,-3.45,;-4.67,-2.68,;-4.67,-1.14,;-6,-.37,;-3.33,-.37,;-2,-1.14,;-.67,-.37,;-2.13,.1,;-2.13,1.64,;-3.47,2.41,;-.67,2.12,;.1,3.45,;.24,.87,)|
Show InChI InChI=1S/C19H24BrN3O/c1-12-17(21)23-19(22-12)16-11-14(20)4-3-13(16)5-8-18(19)9-6-15(24-2)7-10-18/h3-4,11,15H,5-10H2,1-2H3,(H2,21,23)/t15-,18-,19?
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n/an/a 78n/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-secretase 1


(Homo sapiens (Human))		BDBM155128
PNG
(US9000184, 2)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cc(F)cc(c1)C#N |c:4,t:1|
Show InChI InChI=1S/C22H19FN4/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 79n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155134
PNG
(US9000184, 6, isomer 2)
Show SMILES CO[C@H]1CC[C@@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cc(OC)cc(c1)C#N |r,wU:2.1,wD:5.8,c:24,t:20,(8.59,-3.86,;7.82,-2.52,;6.28,-2.52,;5.51,-3.86,;3.97,-3.86,;3.2,-2.52,;3.97,-1.19,;5.51,-1.19,;2.8,-4.01,;1.32,-4.41,;.23,-3.32,;-1.26,-3.72,;-2.35,-2.63,;-1.95,-1.14,;-.46,-.74,;.63,-1.83,;2.11,-1.43,;.87,-.53,;1.34,.94,;.57,2.27,;2.88,.94,;3.65,2.27,;3.36,-.53,;-3.04,-.05,;-2.64,1.43,;-3.73,2.52,;-3.33,4.01,;-1.84,4.41,;-5.22,2.12,;-5.62,.64,;-4.53,-.45,;-7.1,.24,;-8.59,-.16,)|
Show InChI InChI=1S/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 80n/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
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155137
PNG
(US9000184, 8, isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cncc(c1)C#CC |r,wU:2.1,wD:5.8,c:24,t:20,(9.34,-2.91,;8.57,-1.58,;7.03,-1.58,;6.26,-2.91,;4.72,-2.91,;3.95,-1.58,;4.72,-.25,;6.26,-.25,;3.55,-3.07,;2.06,-3.47,;.97,-2.38,;-.52,-2.78,;-1.61,-1.69,;-1.21,-.2,;.28,.2,;1.37,-.89,;2.86,-.49,;1.61,.41,;2.09,1.88,;1.32,3.21,;3.63,1.88,;4.4,3.21,;4.1,.41,;-2.3,.89,;-1.9,2.38,;-2.99,3.47,;-4.47,3.07,;-4.87,1.58,;-3.78,.49,;-6.36,1.18,;-7.85,.78,;-9.34,.38,)|
Show InChI InChI=1S/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 81n/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
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155141
PNG
(US9000184, 10, isomer 2)
Show SMILES CO[C@H]1CC[C@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cc(Cl)cc(c1)C#N |r,wD:5.8,2.1,c:24,t:20,(8.59,-3.66,;7.82,-2.32,;6.28,-2.32,;5.51,-.99,;3.97,-.99,;3.2,-2.32,;3.97,-3.66,;5.51,-3.66,;2.8,-3.81,;1.32,-4.21,;.23,-3.12,;-1.26,-3.52,;-2.35,-2.43,;-1.95,-.94,;-.46,-.54,;.63,-1.63,;2.11,-1.23,;.87,-.33,;1.34,1.13,;.57,2.47,;2.88,1.13,;3.65,2.47,;3.36,-.33,;-3.04,.15,;-2.64,1.63,;-3.73,2.72,;-3.33,4.21,;-5.22,2.32,;-5.62,.84,;-4.53,-.25,;-7.1,.44,;-8.59,.04,)|
Show InChI InChI=1S/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 92n/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
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM155129
PNG
(US9000184, 3)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cc(F)cc(F)c1 |c:4,t:1|
Show InChI InChI=1S/C21H19F2N3/c1-12-19(24)26-21(25-12)18-10-14(15-8-16(22)11-17(23)9-15)3-2-13(18)4-5-20(21)6-7-20/h2-3,8-11H,4-7H2,1H3,(H2,24,26)
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n/an/a 118n/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-secretase 1


(Homo sapiens (Human))		BDBM155129
PNG
(US9000184, 3)
Show SMILES CC1=NC2(N=C1N)c1cc(ccc1CCC21CC1)-c1cc(F)cc(F)c1 |c:4,t:1|
Show InChI InChI=1S/C21H19F2N3/c1-12-19(24)26-21(25-12)18-10-14(15-8-16(22)11-17(23)9-15)3-2-13(18)4-5-20(21)6-7-20/h2-3,8-11H,4-7H2,1H3,(H2,24,26)
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n/an/a 130n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155137
PNG
(US9000184, 8, isomer 1)
Show SMILES CO[C@H]1CC[C@@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cncc(c1)C#CC |r,wU:2.1,wD:5.8,c:24,t:20,(9.34,-2.91,;8.57,-1.58,;7.03,-1.58,;6.26,-2.91,;4.72,-2.91,;3.95,-1.58,;4.72,-.25,;6.26,-.25,;3.55,-3.07,;2.06,-3.47,;.97,-2.38,;-.52,-2.78,;-1.61,-1.69,;-1.21,-.2,;.28,.2,;1.37,-.89,;2.86,-.49,;1.61,.41,;2.09,1.88,;1.32,3.21,;3.63,1.88,;4.4,3.21,;4.1,.41,;-2.3,.89,;-1.9,2.38,;-2.99,3.47,;-4.47,3.07,;-4.87,1.58,;-3.78,.49,;-6.36,1.18,;-7.85,.78,;-9.34,.38,)|
Show InChI InChI=1S/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 212n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155136
PNG
(US9000184, 7, isomer 2)
Show SMILES CO[C@H]1CC[C@@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cncc(Cl)c1 |r,wU:2.1,wD:5.8,c:24,t:20,(7.85,-2.91,;7.08,-1.58,;5.54,-1.58,;4.77,-2.91,;3.23,-2.91,;2.46,-1.58,;3.23,-.25,;4.77,-.25,;2.06,-3.07,;.57,-3.47,;-.52,-2.38,;-2,-2.78,;-3.09,-1.69,;-2.69,-.2,;-1.21,.2,;-.12,-.89,;1.37,-.49,;.12,.41,;.6,1.88,;-.17,3.21,;2.14,1.88,;2.91,3.21,;2.61,.41,;-3.78,.89,;-3.39,2.38,;-4.47,3.47,;-5.96,3.07,;-6.36,1.58,;-7.85,1.18,;-5.27,.49,)|
Show InChI InChI=1S/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 333n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155141
PNG
(US9000184, 10, isomer 2)
Show SMILES CO[C@H]1CC[C@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cc(Cl)cc(c1)C#N |r,wD:5.8,2.1,c:24,t:20,(8.59,-3.66,;7.82,-2.32,;6.28,-2.32,;5.51,-.99,;3.97,-.99,;3.2,-2.32,;3.97,-3.66,;5.51,-3.66,;2.8,-3.81,;1.32,-4.21,;.23,-3.12,;-1.26,-3.52,;-2.35,-2.43,;-1.95,-.94,;-.46,-.54,;.63,-1.63,;2.11,-1.23,;.87,-.33,;1.34,1.13,;.57,2.47,;2.88,1.13,;3.65,2.47,;3.36,-.33,;-3.04,.15,;-2.64,1.63,;-3.73,2.72,;-3.33,4.21,;-5.22,2.32,;-5.62,.84,;-4.53,-.25,;-7.1,.44,;-8.59,.04,)|
Show InChI InChI=1S/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 392n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155131
PNG
(US9000184, 5, isomer 1)
Show SMILES CO[C@H]1CC[C@]2(CC1)CCc1ccc(Br)cc1C21N=C(C)C(N)=N1 |r,wD:5.8,2.1,c:25,t:21,(6,.4,;4.67,1.17,;3.33,.4,;2,1.17,;.67,.4,;.67,-1.14,;2,-1.91,;3.33,-1.14,;.67,-2.68,;-.67,-3.45,;-2,-2.68,;-3.33,-3.45,;-4.67,-2.68,;-4.67,-1.14,;-6,-.37,;-3.33,-.37,;-2,-1.14,;-.67,-.37,;-2.13,.1,;-2.13,1.64,;-3.47,2.41,;-.67,2.12,;.1,3.45,;.24,.87,)|
Show InChI InChI=1S/C19H24BrN3O/c1-12-17(21)23-19(22-12)16-11-14(20)4-3-13(16)5-8-18(19)9-6-15(24-2)7-10-18/h3-4,11,15H,5-10H2,1-2H3,(H2,21,23)/t15-,18-,19?
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n/an/a 411n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155134
PNG
(US9000184, 6, isomer 2)
Show SMILES CO[C@H]1CC[C@@]2(CC1)CCc1ccc(cc1C21N=C(C)C(N)=N1)-c1cc(OC)cc(c1)C#N |r,wU:2.1,wD:5.8,c:24,t:20,(8.59,-3.86,;7.82,-2.52,;6.28,-2.52,;5.51,-3.86,;3.97,-3.86,;3.2,-2.52,;3.97,-1.19,;5.51,-1.19,;2.8,-4.01,;1.32,-4.41,;.23,-3.32,;-1.26,-3.72,;-2.35,-2.63,;-1.95,-1.14,;-.46,-.74,;.63,-1.83,;2.11,-1.43,;.87,-.53,;1.34,.94,;.57,2.27,;2.88,.94,;3.65,2.27,;3.36,-.53,;-3.04,-.05,;-2.64,1.43,;-3.73,2.52,;-3.33,4.01,;-1.84,4.41,;-5.22,2.12,;-5.62,.64,;-4.53,-.45,;-7.1,.24,;-8.59,-.16,)|
Show InChI InChI=1S/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 587n/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155127
PNG
(US9000184, 1)
Show SMILES CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1 |c:4,t:1|
Show InChI InChI=1S/C15H16BrN3/c1-9-13(17)19-15(18-9)12-8-11(16)3-2-10(12)4-5-14(15)6-7-14/h2-3,8H,4-7H2,1H3,(H2,17,19)
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n/an/a 4.87E+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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155143
PNG
(US9000184, 11, isomer 2)
Show SMILES CO[C@H]1CC[C@]2(CC1)CCc1ccc(cc1[C@@]21N=C(C)C(N)=N1)-c1cc(Cl)cc(c1)C#N |r,wU:16.19,wD:2.1,5.8,c:24,t:20,(8.7,-2.49,;7.93,-1.16,;6.39,-1.16,;5.62,.18,;4.08,.18,;3.31,-1.16,;4.08,-2.49,;5.62,-2.49,;3.31,-2.69,;1.97,-3.47,;.64,-2.7,;-.69,-3.47,;-2.03,-2.69,;-2.03,-1.15,;-.69,-.38,;.64,-1.15,;1.97,-.38,;.73,.52,;1.2,1.98,;.43,3.32,;2.74,1.98,;3.51,3.32,;3.22,.52,;-3.36,-.38,;-3.36,1.15,;-4.7,1.93,;-4.7,3.47,;-6.03,1.15,;-6.03,-.38,;-4.7,-1.15,;-7.36,-1.15,;-8.7,-1.93,)|
Show InChI InChI=1S/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-/m0/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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM155132
PNG
(US9000184, 5, isomer 2)
Show SMILES CO[C@H]1CC[C@@]2(CC1)CCc1ccc(Br)cc1C21N=C(C)C(N)=N1 |r,wU:2.1,wD:5.8,c:25,t:21,(6,.4,;4.67,1.17,;3.33,.4,;3.33,-1.14,;2,-1.91,;.67,-1.14,;.67,.4,;2,1.17,;.67,-2.68,;-.67,-3.45,;-2,-2.68,;-3.33,-3.45,;-4.67,-2.68,;-4.67,-1.14,;-6,-.37,;-3.33,-.37,;-2,-1.14,;-.67,-.37,;-2.13,.1,;-2.13,1.64,;-3.47,2.41,;-.67,2.12,;.1,3.45,;.24,.87,)|
Show InChI InChI=1S/C19H24BrN3O/c1-12-17(21)23-19(22-12)16-11-14(20)4-3-13(16)5-8-18(19)9-6-15(24-2)7-10-18/h3-4,11,15H,5-10H2,1-2H3,(H2,21,23)/t15-,18+,19?
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n/an/a 8.92E+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 US9000184 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SDQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%