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Compile Data Set for Download or QSAR

Found 1008 hits with Last Name = 'marigo' and Initial = 'm'   
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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3.60 -48.2n/an/an/an/an/a4.525



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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4.10 -47.9n/an/an/an/an/a4.525



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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4.30 -47.8n/an/an/an/an/a4.525



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))
BDBM234465
PNG
(US9353084, 18)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)CC1(F)F)C#N
Show InChI InChI=1S/C21H19F4N5O/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)20(3)21(24,25)10-19(2,23)18(27)30-20/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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4.30n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
More data for this
Ligand-Target Pair
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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5.70 -47.1n/an/an/an/an/a4.525



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))
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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6.10 -46.9n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
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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6.10 -46.9n/an/an/an/an/a4.525



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 US10045974 (2018)

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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6.70 -46.7n/an/an/an/an/a4.525



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 US10045974 (2018)

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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6.70 -46.7n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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6.80 -46.6n/an/an/an/an/a4.525



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))
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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6.90 -46.6n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228168
PNG
((S)-N-(3-(6-amino-2-(difluoromethyl)-3,3-difluoro-...)
Show SMILES COc1cnc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F
Show InChI InChI=1S/C18H16F5N5O2/c1-30-10-7-25-14(26-8-10)15(29)27-9-2-3-12(19)11(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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6.90 -46.6n/an/an/an/an/a4.525



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 US10045974 (2018)

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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7.40 -46.4n/an/an/an/an/a4.525



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 US10045974 (2018)

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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7.40 -46.4n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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7.80 -46.3n/an/an/an/an/a4.525



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 US10045974 (2018)

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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7.80 -46.3n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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8.5 -46.1n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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8.5 -46.1n/an/an/an/an/a4.525



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 US10045974 (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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9 -45.9n/an/an/an/an/a4.525



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))
BDBM234464
PNG
(US9353084, 17)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)CC1(F)F
Show InChI InChI=1S/C20H20F4N4O2/c1-18(22)10-20(23,24)19(2,28-17(18)25)13-8-11(4-6-14(13)21)27-16(29)15-7-5-12(30-3)9-26-15/h4-9H,10H2,1-3H3,(H2,25,28)(H,27,29)/t18-,19+/m0/s1
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11n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
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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11 -45.4n/an/an/an/an/a4.525



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))
BDBM234451
PNG
(US9353084, 4)
Show SMILES C[C@]1(F)CC(F)(F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H17F4N5O/c1-18(22)10-20(23,24)19(2,29-17(18)26)13-7-12(4-5-14(13)21)28-16(30)15-6-3-11(8-25)9-27-15/h3-7,9H,10H2,1-2H3,(H2,26,29)(H,28,30)/t18-,19+/m0/s1
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11n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM234450
PNG
(US9353084, 3)
Show SMILES C[C@]1(F)CC(F)(F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C19H17ClF4N4O/c1-17(22)9-19(23,24)18(2,28-16(17)25)12-7-11(4-5-13(12)21)27-15(29)14-6-3-10(20)8-26-14/h3-8H,9H2,1-2H3,(H2,25,28)(H,27,29)/t17-,18+/m0/s1
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12n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
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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13 -45.0n/an/an/an/an/a4.525



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))
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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14 -44.8n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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14 -44.8n/an/an/an/an/a4.525



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 US10045974 (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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14 -44.8n/an/an/an/an/a4.525



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))
BDBM234496
PNG
(US9353084, 48)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c(C)c1
Show InChI InChI=1S/C21H22F4N4O2/c1-11-7-13(31-4)9-27-16(11)17(30)28-12-5-6-15(22)14(8-12)20(3)21(24,25)10-19(2,23)18(26)29-20/h5-9H,10H2,1-4H3,(H2,26,29)(H,28,30)/t19-,20+/m0/s1
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14n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM234492
PNG
(US9353084, 46)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c(F)c1
Show InChI InChI=1S/C20H19F5N4O2/c1-18(23)9-20(24,25)19(2,29-17(18)26)12-6-10(4-5-13(12)21)28-16(30)15-14(22)7-11(31-3)8-27-15/h4-8H,9H2,1-3H3,(H2,26,29)(H,28,30)/t18-,19+/m0/s1
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14n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM234491
PNG
(US9353084, 45)
Show SMILES C[C@]1(F)CC(F)(F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F
Show InChI InChI=1S/C20H18F6N4O2/c1-18(24)9-20(25,26)19(2,30-16(18)27)12-7-10(3-5-13(12)21)29-15(31)14-6-4-11(8-28-14)32-17(22)23/h3-8,17H,9H2,1-2H3,(H2,27,30)(H,29,31)/t18-,19+/m0/s1
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14n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
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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15 -44.7n/an/an/an/an/a4.525



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))
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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16 -44.5n/an/an/an/an/a4.525



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 US10045974 (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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16 -44.5n/an/an/an/an/a4.525



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))
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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16 -44.5n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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18 -44.2n/an/an/an/an/a4.525



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 US10045974 (2018)

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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18 -44.2n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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18 -44.2n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM234452
PNG
(US9353084, 5)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)CC1(F)F
Show InChI InChI=1S/C19H19F4N5O2/c1-17(21)9-19(22,23)18(2,28-16(17)24)11-6-10(4-5-12(11)20)27-15(29)13-7-26-14(30-3)8-25-13/h4-8H,9H2,1-3H3,(H2,24,28)(H,27,29)/t17-,18+/m0/s1
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18n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
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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18 -44.2n/an/an/an/an/a4.525



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 US10045974 (2018)

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


(Homo sapiens (Human))
BDBM234453
PNG
(US9353084, 6)
Show SMILES C[C@]1(F)CC(F)(F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C18H17F6N5O/c1-16(22)8-18(23,24)17(2,27-14(16)25)10-7-9(3-4-11(10)19)26-13(30)12-5-6-29(28-12)15(20)21/h3-7,15H,8H2,1-2H3,(H2,25,27)(H,26,30)/t16-,17+/m0/s1
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19n/an/an/an/an/an/a4.5n/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 US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
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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20 -43.9n/an/an/an/an/a4.525



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 US10045974 (2018)

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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20 -43.9n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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20 -43.9n/an/an/an/an/a4.525



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))
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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20 -43.9n/an/an/an/an/a4.525



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 US10045974 (2018)

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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20 -43.9n/an/an/an/an/a4.525



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 US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
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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20 -43.9n/an/an/an/an/a4.525



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))
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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21 -43.8n/an/an/an/an/a4.525



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))
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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21 -43.8n/an/an/an/an/a4.525



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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22 -43.7n/an/an/an/an/a4.525



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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22 -43.7n/an/an/an/an/a4.525



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
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