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Compile Data Set for Download or QSAR

Found 11 hits of Enz. Inhib. data with enzyme = 'Beta-secretase 1 (aa 1-460)' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
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-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM50005021
PNG
(CHEMBL2408786 | US9650336, Example 3)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncc(c2)C#CC)CC1
Show InChI InChI=1S/C26H26FN3O/c1-3-4-17-11-20(16-29-15-17)18-5-6-19-13-25(9-7-21(31-2)8-10-25)26(22(19)12-18)14-23(27)24(28)30-26/h5-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H2,28,30)/t21-,25-,26?
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US Patent
n/an/a 18n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM50005022
PNG
(CHEMBL2408787 | US9650336, Example 1)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1
Show InChI InChI=1S/C22H23FN4O/c1-28-17-4-6-21(7-5-17)9-15-3-2-14(16-11-25-13-26-12-16)8-18(15)22(21)10-19(23)20(24)27-22/h2-3,8,10-13,17H,4-7,9H2,1H3,(H2,24,27)/t17-,21-,22?
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US Patent
n/an/a 22n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307707
PNG
(4''-fluoro-6'-(3-fluoropropoxy)-4-[(2H3)methyloxy]...)
Show SMILES COC1CC[C@]2(Cc3ccc(OCCCF)cc3C22C=C(F)C(N)=N2)CC1
Show InChI InChI=1S/C21H26F2N2O2/c1-26-15-5-7-20(8-6-15)12-14-3-4-16(27-10-2-9-22)11-17(14)21(20)13-18(23)19(24)25-21/h3-4,11,13,15H,2,5-10,12H2,1H3,(H2,24,25)/t15?,20-,21?
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US Patent
n/an/a 37n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307702
PNG
(US9650336, Example 5)
Show SMILES CO[C@H]1CC[C@]2(CC1)Oc1ccc(cc1C21C=C(F)C(N)=N1)-c1cc(F)cc(c1)C#N
Show InChI InChI=1S/C24H21F2N3O2/c1-30-18-4-6-23(7-5-18)24(12-20(26)22(28)29-24)19-11-15(2-3-21(19)31-23)16-8-14(13-27)9-17(25)10-16/h2-3,8-12,18H,4-7H2,1H3,(H2,28,29)/t18-,23+,24?
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US Patent
n/an/a 71n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM50005019
PNG
(CHEMBL2408785 | US9650336, Example 4)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncc(c2)C#CC)CC1
Show InChI InChI=1S/C26H26FN3O/c1-3-4-17-11-20(16-29-15-17)18-5-6-19-13-25(9-7-21(31-2)8-10-25)26(22(19)12-18)14-23(27)24(28)30-26/h5-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H2,28,30)/t21-,25+,26?
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US Patent
n/an/a 258n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307705
PNG
(US9650336, Example 8)
Show SMILES CC1(C)COc2ccc(cc2C11C=C(F)C(N)=N1)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C20H17F3N2O/c1-19(2)10-26-17-4-3-11(12-5-13(21)8-14(22)6-12)7-15(17)20(19)9-16(23)18(24)25-20/h3-9H,10H2,1-2H3,(H2,24,25)
PDB

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US Patent
n/an/a 640n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307704
PNG
(US9650336, Example 7)
Show SMILES CC1(C)COc2ccc(cc2C11C=C(F)C(N)=N1)-c1cncc(F)c1
Show InChI InChI=1S/C19H17F2N3O/c1-18(2)10-25-16-4-3-11(12-5-13(20)9-23-8-12)6-14(16)19(18)7-15(21)17(22)24-19/h3-9H,10H2,1-2H3,(H2,22,24)
PDB

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US Patent
n/an/a 770n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307703
PNG
(US9650336, Example 6)
Show SMILES CC1(C)COc2ccc(cc2C11C=C(F)C(N)=N1)-c1cncnc1
Show InChI InChI=1S/C18H17FN4O/c1-17(2)9-24-15-4-3-11(12-7-21-10-22-8-12)5-13(15)18(17)6-14(19)16(20)23-18/h3-8,10H,9H2,1-2H3,(H2,20,23)
PDB

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US Patent
n/an/a 770n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307708
PNG
(4''-fluoro-6'-(3-fluoropropoxy)-4-[(2H3)methyloxy]...)
Show SMILES COC1CC[C@]2(Cc3ccc(OCCCF)cc3C22C=C(F)C(N)=N2)CC1
Show InChI InChI=1S/C21H26F2N2O2/c1-26-15-5-7-20(8-6-15)12-14-3-4-16(27-10-2-9-22)11-17(14)21(20)13-18(23)19(24)25-21/h3-4,11,13,15H,2,5-10,12H2,1H3,(H2,24,25)/t15?,20-,21?
PDB

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US Patent
n/an/a 1.22E+3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM307699
PNG
(US9650336, Example 2)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1
Show InChI InChI=1S/C22H23FN4O/c1-28-17-4-6-21(7-5-17)9-15-3-2-14(16-11-25-13-26-12-16)8-18(15)22(21)10-19(23)20(24)27-22/h2-3,8,10-13,17H,4-7,9H2,1H3,(H2,24,27)/t17-,21+,22?
PDB

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US Patent
n/an/a 1.97E+3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM50005020
PNG
(CHEMBL2408784 | US9650336, Example 9)
Show SMILES CC1(C)Cc2ccc(cc2C11C=C(F)C(N)=N1)-c1cncnc1
Show InChI InChI=1S/C18H17FN4/c1-17(2)6-12-4-3-11(13-8-21-10-22-9-13)5-14(12)18(17)7-15(19)16(20)23-18/h3-5,7-10H,6H2,1-2H3,(H2,20,23)
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n/an/a 3.79E+3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...


US Patent US9650336 (2017)

More data for this
Ligand-Target Pair