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Patent code US10058540

Compile Data Set for Download or QSAR
Found 19 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))
BDBM269485
PNG
( (S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C18H15ClF4N4O/c19-10-1-4-14(25-8-10)16(28)26-11-2-3-13(21)12(7-11)17(9-20)18(22,23)6-5-15(24)27-17/h1-4,7-8H,5-6,9H2,(H2,24,27)(H,26,28)/t17-/m1/s1
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5.70n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269499
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES COc1ccc(nc1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F
Show InChI InChI=1S/C19H17F5N4O2/c1-30-11-2-3-14(26-8-11)17(29)27-10-6-12(16(22)13(21)7-10)18(9-20)19(23,24)5-4-15(25)28-18/h2-3,6-8H,4-5,9H2,1H3,(H2,25,28)(H,27,29)/t18-/m1/s1
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9n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269503
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C18H15BrF4N4O/c19-10-1-4-14(25-8-10)16(28)26-11-2-3-13(21)12(7-11)17(9-20)18(22,23)6-5-15(24)27-17/h1-4,7-8H,5-6,9H2,(H2,24,27)(H,26,28)/t17-/m1/s1
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11n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269487
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F
Show InChI InChI=1S/C18H17F4N5O2/c1-29-15-8-24-13(7-25-15)16(28)26-10-2-3-12(20)11(6-10)17(9-19)18(21,22)5-4-14(23)27-17/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m1/s1
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13n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269495
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F
Show InChI InChI=1S/C18H16F5N5O2/c1-30-14-7-25-12(6-26-14)16(29)27-9-4-10(15(21)11(20)5-9)17(8-19)18(22,23)3-2-13(24)28-17/h4-7H,2-3,8H2,1H3,(H2,24,28)(H,27,29)/t17-/m1/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269489
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3coc(n3)C(F)F)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C17H14F6N4O2/c18-7-16(17(22,23)4-3-12(24)27-16)9-5-8(1-2-10(9)19)25-14(28)11-6-29-15(26-11)13(20)21/h1-2,5-6,13H,3-4,7H2,(H2,24,27)(H,25,28)/t16-/m1/s1
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15n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269501
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES Cc1cc(cnc1C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F)C#N
Show InChI InChI=1S/C20H16F5N5O/c1-10-4-11(7-26)8-28-17(10)18(31)29-12-5-13(16(23)14(22)6-12)19(9-21)20(24,25)3-2-15(27)30-19/h4-6,8H,2-3,9H2,1H3,(H2,27,30)(H,29,31)/t19-/m1/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269490
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C19H15F4N5O/c20-10-18(19(22,23)6-5-16(25)28-18)13-7-12(2-3-14(13)21)27-17(29)15-4-1-11(8-24)9-26-15/h1-4,7,9H,5-6,10H2,(H2,25,28)(H,27,29)/t18-/m1/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269499
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES COc1ccc(nc1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F
Show InChI InChI=1S/C19H17F5N4O2/c1-30-11-2-3-14(26-8-11)17(29)27-10-6-12(16(22)13(21)7-10)18(9-20)19(23,24)5-4-15(25)28-18/h2-3,6-8H,4-5,9H2,1H3,(H2,25,28)(H,27,29)/t18-/m1/s1
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21n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269486
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C18H15F5N4O/c19-9-17(18(22,23)6-5-15(24)27-17)12-7-11(2-3-13(12)21)26-16(28)14-4-1-10(20)8-25-14/h1-4,7-8H,5-6,9H2,(H2,24,27)(H,26,28)/t17-/m1/s1
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22n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269497
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)C(F)(F)CC1
Show InChI InChI=1S/C18H14ClF5N4O/c19-9-1-2-13(26-7-9)16(29)27-10-5-11(15(22)12(21)6-10)17(8-20)18(23,24)4-3-14(25)28-17/h1-2,5-7H,3-4,8H2,(H2,25,28)(H,27,29)/t17-/m1/s1
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22n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269498
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)cc(F)c2F)C(F)(F)CC1
Show InChI InChI=1S/C19H14F5N5O/c20-9-18(19(23,24)4-3-15(26)29-18)12-5-11(6-13(21)16(12)22)28-17(30)14-2-1-10(7-25)8-27-14/h1-2,5-6,8H,3-4,9H2,(H2,26,29)(H,28,30)/t18-/m1/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269488
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccn(n3)C(F)F)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C17H15F6N5O/c18-8-16(17(22,23)5-3-13(24)26-16)10-7-9(1-2-11(10)19)25-14(29)12-4-6-28(27-12)15(20)21/h1-2,4,6-7,15H,3,5,8H2,(H2,24,26)(H,25,29)/t16-/m1/s1
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25n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269502
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F
Show InChI InChI=1S/C19H18F4N4O2/c1-29-12-3-5-15(25-9-12)17(28)26-11-2-4-14(21)13(8-11)18(10-20)19(22,23)7-6-16(24)27-18/h2-5,8-9H,6-7,10H2,1H3,(H2,24,27)(H,26,28)/t18-/m1/s1
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25n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269492
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES COc1cnc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F
Show InChI InChI=1S/C18H17F4N5O2/c1-29-11-7-24-15(25-8-11)16(28)26-10-2-3-13(20)12(6-10)17(9-19)18(21,22)5-4-14(23)27-17/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m1/s1
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29n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269493
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(cn3)C(F)F)ccc2F)C(F)(F)CC1
Show InChI InChI=1S/C18H15F6N5O/c19-8-17(18(23,24)4-3-13(25)29-17)11-5-10(1-2-12(11)20)28-16(30)15-26-6-9(7-27-15)14(21)22/h1-2,5-7,14H,3-4,8H2,(H2,25,29)(H,28,30)/t17-/m1/s1
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30n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269491
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F
Show InChI InChI=1S/C17H16F4N4O2/c1-9-23-13(7-27-9)15(26)24-10-2-3-12(19)11(6-10)16(8-18)17(20,21)5-4-14(22)25-16/h2-3,6-7H,4-5,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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32n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269494
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES Cc1nc(co1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(CF)N=C(N)CCC1(F)F
Show InChI InChI=1S/C17H15F5N4O2/c1-8-24-12(6-28-8)15(27)25-9-4-10(14(20)11(19)5-9)16(7-18)17(21,22)3-2-13(23)26-16/h4-6H,2-3,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
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55n/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...


US Patent US10058540 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269496
PNG
((S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2,...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(F)cn3)cc(F)c2F)C(F)(F)CC1
Show InChI InChI=1S/C18H14F6N4O/c19-8-17(18(23,24)4-3-14(25)28-17)11-5-10(6-12(21)15(11)22)27-16(29)13-2-1-9(20)7-26-13/h1-2,5-7H,3-4,8H2,(H2,25,28)(H,27,29)/t17-/m1/s1
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84n/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...


US Patent US10058540 (2018)

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