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Patent code US9346797

Compile Data Set for Download or QSAR
Found 14 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM230876
PNG
(US10045974, 12 | US9346797, 12)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C18H14BrF5N4O/c19-9-1-4-13(26-8-9)15(29)27-10-2-3-12(20)11(7-10)18(16(21)22)17(23,24)6-5-14(25)28-18/h1-4,7-8,16H,5-6H2,(H2,25,28)(H,27,29)/t18-/m0/s1
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US Patent
6.10n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230869
PNG
(US10045974, 13 | US9346797, 13 | US9346797, 5)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F
Show InChI InChI=1S/C19H17F5N4O2/c1-30-11-3-5-14(26-9-11)16(29)27-10-2-4-13(20)12(8-10)19(17(21)22)18(23,24)7-6-15(25)28-19/h2-5,8-9,17H,6-7H2,1H3,(H2,25,28)(H,27,29)/t19-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230873
PNG
(US9346797, 9)
Show SMILES COc1cnc(nc1)C(=O)Oc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F
Show InChI InChI=1S/C18H15F5N4O3/c1-29-10-7-25-14(26-8-10)15(28)30-9-2-3-12(19)11(6-9)18(16(20)21)17(22,23)5-4-13(24)27-18/h2-3,6-8,16H,4-5H2,1H3,(H2,24,27)/t18-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230871
PNG
(US10045974, 7 | US9346797, 7)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C19H14F5N5O/c20-13-3-2-11(28-16(30)14-4-1-10(8-25)9-27-14)7-12(13)19(17(21)22)18(23,24)6-5-15(26)29-19/h1-4,7,9,17H,5-6H2,(H2,26,29)(H,28,30)/t19-/m0/s1
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7.40n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228170
PNG
((S)-N-(3-(6-amino-2-(difluoromethyl)-3,3-difluoro-...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F)C#N
Show InChI InChI=1S/C20H16F5N5O/c1-10-6-11(8-26)9-28-16(10)17(31)29-12-2-3-14(21)13(7-12)20(18(22)23)19(24,25)5-4-15(27)30-20/h2-3,6-7,9,18H,4-5H2,1H3,(H2,27,30)(H,29,31)/t20-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230867
PNG
(US10045974, 14 | US9346797, 14 | US9346797, 3)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F
Show InChI InChI=1S/C18H16F5N5O2/c1-30-14-8-25-12(7-26-14)15(29)27-9-2-3-11(19)10(6-9)18(16(20)21)17(22,23)5-4-13(24)28-18/h2-3,6-8,16H,4-5H2,1H3,(H2,24,28)(H,27,29)/t18-/m0/s1
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8.5n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230869
PNG
(US10045974, 13 | US9346797, 13 | US9346797, 5)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F
Show InChI InChI=1S/C19H17F5N4O2/c1-30-11-3-5-14(26-9-11)16(29)27-10-2-4-13(20)12(8-10)19(17(21)22)18(23,24)7-6-15(25)28-19/h2-5,8-9,17H,6-7H2,1H3,(H2,25,28)(H,27,29)/t19-/m0/s1
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14n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230874
PNG
(US10045974, 10 | US9346797, 10)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@]2(N=C(N)CCC2(F)F)C(F)F)c(C)n1
Show InChI InChI=1S/C19H18F5N5O2/c1-9-15(26-8-14(27-9)31-2)16(30)28-10-3-4-12(20)11(7-10)19(17(21)22)18(23,24)6-5-13(25)29-19/h3-4,7-8,17H,5-6H2,1-2H3,(H2,25,29)(H,28,30)/t19-/m0/s1
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16n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230867
PNG
(US10045974, 14 | US9346797, 14 | US9346797, 3)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F
Show InChI InChI=1S/C18H16F5N5O2/c1-30-14-8-25-12(7-26-14)15(29)27-9-2-3-11(19)10(6-9)18(16(20)21)17(22,23)5-4-13(24)28-18/h2-3,6-8,16H,4-5H2,1H3,(H2,24,28)(H,27,29)/t18-/m0/s1
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18n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230865
PNG
(US10045974, 1 | US9346797, 1)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C18H14ClF5N4O/c19-9-1-4-13(26-8-9)15(29)27-10-2-3-12(20)11(7-10)18(16(21)22)17(23,24)6-5-14(25)28-18/h1-4,7-8,16H,5-6H2,(H2,25,28)(H,27,29)/t18-/m0/s1
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18n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230870
PNG
(US10045974, 6 | US9346797, 6)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3cnc(cn3)C(F)F)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C18H14F7N5O/c19-10-2-1-8(29-15(31)12-7-27-11(6-28-12)14(20)21)5-9(10)18(16(22)23)17(24,25)4-3-13(26)30-18/h1-2,5-7,14,16H,3-4H2,(H2,26,30)(H,29,31)/t18-/m0/s1
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20n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230868
PNG
(US10045974, 4 | US9346797, 4)
Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F
Show InChI InChI=1S/C17H15F5N4O2/c1-8-24-12(7-28-8)14(27)25-9-2-3-11(18)10(6-9)17(15(19)20)16(21,22)5-4-13(23)26-17/h2-3,6-7,15H,4-5H2,1H3,(H2,23,26)(H,25,27)/t17-/m0/s1
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20n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230866
PNG
(US10045974, 2 | US9346797, 2)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C18H14F6N4O/c19-9-1-4-13(26-8-9)15(29)27-10-2-3-12(20)11(7-10)18(16(21)22)17(23,24)6-5-14(25)28-18/h1-4,7-8,16H,5-6H2,(H2,25,28)(H,27,29)/t18-/m0/s1
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23n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230872
PNG
(US10045974, 8 | US9346797, 8)
Show SMILES Cc1csc(n1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F
Show InChI InChI=1S/C17H15F5N4OS/c1-8-7-28-14(24-8)13(27)25-9-2-3-11(18)10(6-9)17(15(19)20)16(21,22)5-4-12(23)26-17/h2-3,6-7,15H,4-5H2,1H3,(H2,23,26)(H,25,27)/t17-/m0/s1
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71n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%