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Patent code US10059669

Compile Data Set for Download or QSAR
Found 24 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))
BDBM270566
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C20H20F4N4O2/c1-19(24)8-15(22)20(2,28-18(19)25)12-6-10(7-13(21)16(12)23)27-17(29)14-5-4-11(30-3)9-26-14/h4-7,9,15H,8H2,1-3H3,(H2,25,28)(H,27,29)/t15-,19-,20+/m0/s1
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3.60n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270565
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@@H]1F)C#N
Show InChI InChI=1S/C21H20F3N5O/c1-11-6-12(9-25)10-27-17(11)18(30)28-13-4-5-15(22)14(7-13)21(3)16(23)8-20(2,24)19(26)29-21/h4-7,10,16H,8H2,1-3H3,(H2,26,29)(H,28,30)/t16-,20-,21+/m0/s1
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4.10n/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...


US Patent US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270568
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F
Show InChI InChI=1S/C19H18BrF3N4O/c1-18(23)8-15(22)19(2,27-17(18)24)12-7-11(4-5-13(12)21)26-16(28)14-6-3-10(20)9-25-14/h3-7,9,15H,8H2,1-2H3,(H2,24,27)(H,26,28)/t15-,18-,19+/m0/s1
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4.30n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270562
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(C)N=C(N)[C@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C20H20F4N4O2/c1-19(24)8-15(22)20(2,28-18(19)25)12-6-10(7-13(21)16(12)23)27-17(29)14-5-4-11(30-3)9-26-14/h4-7,9,15H,8H2,1-3H3,(H2,25,28)(H,27,29)/t15-,19+,20+/m0/s1
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6.80n/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...


US Patent US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270547
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C20H21F3N4O2/c1-19(23)9-16(22)20(2,27-18(19)24)13-8-11(4-6-14(13)21)26-17(28)15-7-5-12(29-3)10-25-15/h4-8,10,16H,9H2,1-3H3,(H2,24,27)(H,26,28)/t16-,19-,20+/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...


US Patent US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270546
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C19H20F3N5O2/c1-18(22)7-14(21)19(2,27-17(18)23)11-6-10(4-5-12(11)20)26-16(28)13-8-25-15(29-3)9-24-13/h4-6,8-9,14H,7H2,1-3H3,(H2,23,27)(H,26,28)/t14-,18-,19+/m0/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270547
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C20H21F3N4O2/c1-19(23)9-16(22)20(2,27-18(19)24)13-8-11(4-6-14(13)21)26-17(28)15-7-5-12(29-3)10-25-15/h4-8,10,16H,9H2,1-3H3,(H2,24,27)(H,26,28)/t16-,19-,20+/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...


US Patent US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270546
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C19H20F3N5O2/c1-18(22)7-14(21)19(2,27-17(18)23)11-6-10(4-5-12(11)20)26-16(28)13-8-25-15(29-3)9-24-13/h4-6,8-9,14H,7H2,1-3H3,(H2,23,27)(H,26,28)/t14-,18-,19+/m0/s1
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26n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270545
PNG
(N-(3-((2R,3S,5S)-6-Amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C19H18F4N4O/c1-18(23)8-15(22)19(2,27-17(18)24)12-7-11(4-5-13(12)21)26-16(28)14-6-3-10(20)9-25-14/h3-7,9,15H,8H2,1-2H3,(H2,24,27)(H,26,28)/t15-,18-,19+/m0/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270553
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H18ClF3N4O/c1-18(23)8-15(22)19(2,27-17(18)24)12-7-11(4-5-13(12)21)26-16(28)14-6-3-10(20)9-25-14/h3-7,9,15H,8H2,1-2H3,(H2,24,27)(H,26,28)/t15-,18+,19+/m0/s1
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36n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270561
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H18F3N5O/c1-19(23)8-16(22)20(2,28-18(19)25)13-7-12(4-5-14(13)21)27-17(29)15-6-3-11(9-24)10-26-15/h3-7,10,16H,8H2,1-2H3,(H2,25,28)(H,27,29)/t16-,19+,20+/m0/s1
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39n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270551
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C20H21F3N4O2/c1-19(23)9-16(22)20(2,27-18(19)24)13-8-11(4-6-14(13)21)26-17(28)15-7-5-12(29-3)10-25-15/h4-8,10,16H,9H2,1-3H3,(H2,24,27)(H,26,28)/t16-,19+,20+/m0/s1
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39n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270558
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C18H18F5N5O/c1-17(23)8-13(20)18(2,26-15(17)24)10-7-9(3-4-11(10)19)25-14(29)12-5-6-28(27-12)16(21)22/h3-7,13,16H,8H2,1-2H3,(H2,24,26)(H,25,29)/t13-,17+,18+/m0/s1
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45n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270549
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C19H20F3N5O2/c1-18(22)7-14(21)19(2,27-17(18)23)11-6-10(4-5-12(11)20)26-16(28)13-8-25-15(29-3)9-24-13/h4-6,8-9,14H,7H2,1-3H3,(H2,23,27)(H,26,28)/t14-,18+,19+/m0/s1
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51n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270550
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C18H19F3N4O2/c1-9-23-13(8-27-9)15(26)24-10-4-5-12(19)11(6-10)18(3)14(20)7-17(2,21)16(22)25-18/h4-6,8,14H,7H2,1-3H3,(H2,22,25)(H,24,26)/t14-,17+,18+/m0/s1
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58n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270551
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C20H21F3N4O2/c1-19(23)9-16(22)20(2,27-18(19)24)13-8-11(4-6-14(13)21)26-17(28)15-7-5-12(29-3)10-25-15/h4-8,10,16H,9H2,1-3H3,(H2,24,27)(H,26,28)/t16-,19+,20+/m0/s1
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58n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270557
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2coc(n2)C(F)F)ccc1F
Show InChI InChI=1S/C18H17F5N4O2/c1-17(23)6-12(20)18(2,27-16(17)24)9-5-8(3-4-10(9)19)25-14(28)11-7-29-15(26-11)13(21)22/h3-5,7,12-13H,6H2,1-2H3,(H2,24,27)(H,25,28)/t12-,17+,18+/m0/s1
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62n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270567
PNG
(N-(3-((2R,3R,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@H]1F
Show InChI InChI=1S/C20H21F3N4O2/c1-19(23)9-16(22)20(2,27-18(19)24)13-8-11(4-6-14(13)21)26-17(28)15-7-5-12(29-3)10-25-15/h4-8,10,16H,9H2,1-3H3,(H2,24,27)(H,26,28)/t16-,19+,20-/m1/s1
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81n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270548
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C19H18F4N4O/c1-18(23)8-15(22)19(2,27-17(18)24)12-7-11(4-5-13(12)21)26-16(28)14-6-3-10(20)9-25-14/h3-7,9,15H,8H2,1-2H3,(H2,24,27)(H,26,28)/t15-,18+,19+/m0/s1
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98n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270556
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES Cc1csc(n1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C18H19F3N4OS/c1-9-8-27-15(23-9)14(26)24-10-4-5-12(19)11(6-10)18(3)13(20)7-17(2,21)16(22)25-18/h4-6,8,13H,7H2,1-3H3,(H2,22,25)(H,24,26)/t13-,17+,18+/m0/s1
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99n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270559
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F
Show InChI InChI=1S/C19H18F5N5O/c1-18(24)6-14(21)19(2,29-17(18)25)10-5-9(3-4-11(10)20)28-16(30)13-8-26-12(7-27-13)15(22)23/h3-5,7-8,14-15H,6H2,1-2H3,(H2,25,29)(H,28,30)/t14-,18+,19+/m0/s1
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100n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270555
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2cnc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H17F6N5O/c1-17(22)6-13(21)18(2,30-16(17)26)10-5-9(3-4-11(10)20)29-15(31)12-7-28-14(8-27-12)19(23,24)25/h3-5,7-8,13H,6H2,1-2H3,(H2,26,30)(H,29,31)/t13-,17+,18+/m0/s1
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190n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270560
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(Cl)cc2)ccc1F
Show InChI InChI=1S/C20H19ClF3N3O/c1-19(24)10-16(23)20(2,27-18(19)25)14-9-13(7-8-15(14)22)26-17(28)11-3-5-12(21)6-4-11/h3-9,16H,10H2,1-2H3,(H2,25,27)(H,26,28)/t16-,19+,20+/m0/s1
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220n/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 US10059669 (2018)

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


(Homo sapiens (Human))
BDBM270554
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES Cn1ccnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@](C)(F)C[C@@H]1F
Show InChI InChI=1S/C18H20F3N5O/c1-17(21)9-13(20)18(2,25-16(17)22)11-8-10(4-5-12(11)19)24-15(27)14-23-6-7-26(14)3/h4-8,13H,9H2,1-3H3,(H2,22,25)(H,24,27)/t13-,17+,18+/m0/s1
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820n/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 US10059669 (2018)

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