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Patent code US9605006

Compile Data Set for Download or QSAR
Found 15 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))
BDBM312923
PNG
(5-But-2-ynyloxy-pyrazine-2-carboxylic acid [3-((3R...)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1
Show InChI InChI=1S/C23H26FN7O3S/c1-3-4-11-34-20-14-26-19(13-27-20)21(32)29-16-7-8-18(24)17(12-16)23(2)15-35(33)28-9-5-6-10-31(35)22(25)30-23/h7-8,12-14H,5-6,9-11,15H2,1-2H3,(H2,25,30)(H,29,32)/t23-,35+/m0/s1
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US Patent
n/an/a 0.200n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312921
PNG
(3-Chloro-5-cyano-pyridine-2-carboxylic acid [3-((3...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F
Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(32)27-6-2-3-7-30(33)20(25)29-21)15-9-14(4-5-17(15)23)28-19(31)18-16(22)8-13(10-24)11-26-18/h4-5,8-9,11H,2-3,6-7,12H2,1H3,(H2,25,29)(H,28,31)/t21-,33+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312925
PNG
(5-Fluoro-3-methyl-pyridine-2-carboxylic acid [3-((...)
Show SMILES Cc1cc(F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1
Show InChI InChI=1S/C21H24F2N6O2S/c1-13-9-14(22)11-25-18(13)19(30)27-15-5-6-17(23)16(10-15)21(2)12-32(31)26-7-3-4-8-29(32)20(24)28-21/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H2,24,28)(H,27,30)/t21-,32+/m0/s1
PDB
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n/an/a 1.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312926
PNG
(N-(3-((8R)-6-amino-3,3-difluoro-8-methyl-10-oxido-...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS2(=O)=NCC(F)(F)CN2C(N)=N1)C#N
Show InChI InChI=1S/C21H20F3N7O2S/c1-12-5-13(7-25)8-27-17(12)18(32)29-14-3-4-16(22)15(6-14)20(2)11-34(33)28-9-21(23,24)10-31(34)19(26)30-20/h3-6,8H,9-11H2,1-2H3,(H2,26,30)(H,29,32)/t20-,34?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312913
PNG
(US9605006, 2)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H22FN7O2S/c1-21(13-32(31)26-8-2-3-9-29(32)20(24)28-21)16-10-15(5-6-17(16)22)27-19(30)18-7-4-14(11-23)12-25-18/h4-7,10,12H,2-3,8-9,13H2,1H3,(H2,24,28)(H,27,30)/t21-,32+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312918
PNG
((9R,11R)-7-Amino-9-(2-fluoro-5-(3-(5-methoxypyrazi...)
Show SMILES COc1cnc(cn1)-c1cc(on1)-c1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1
Show InChI InChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312922
PNG
(5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic a...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ccc(OCC(F)(F)F)cn2)ccc1F
Show InChI InChI=1S/C22H24F4N6O3S/c1-21(13-36(34)29-8-2-3-9-32(36)20(27)31-21)16-10-14(4-6-17(16)23)30-19(33)18-7-5-15(11-28-18)35-12-22(24,25)26/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H2,27,31)(H,30,33)/t21-,36+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312914
PNG
((9R,11R)-7-Amino-9-(5-(3-(5-chloropyrimidin-2-yl)i...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cc(no1)-c1ncc(Cl)cn1
Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312920
PNG
((9R,11R)-7-Amino-9-(5-(3-(5-(2,2-difluoroethoxy)py...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cc(no1)-c1cnc(OCC(F)F)cn1
Show InChI InChI=1S/C23H24F3N7O3S/c1-23(13-37(34)30-6-2-3-7-33(37)22(27)31-23)15-8-14(4-5-16(15)24)19-9-17(32-36-19)18-10-29-21(11-28-18)35-12-20(25)26/h4-5,8-11,20H,2-3,6-7,12-13H2,1H3,(H2,27,31)/t23-,37+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312917
PNG
(4-43-49R,11R)-7-Amino-9-methyl-11-oxido-2,3,4,5,9,...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)C#Cc1ccc(cc1)C#N
Show InChI InChI=1S/C23H22FN5OS/c1-23(16-31(30)27-12-2-3-13-29(31)22(26)28-23)20-14-18(10-11-21(20)24)7-4-17-5-8-19(15-25)9-6-17/h5-6,8-11,14H,2-3,12-13,16H2,1H3,(H2,26,28)/t23-,31+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312912
PNG
(US9605006, 1)
Show SMILES C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C21H22FN7O2S/c1-21(13-32(31)26-8-2-3-9-29(32)20(24)28-21)16-10-15(5-6-17(16)22)27-19(30)18-7-4-14(11-23)12-25-18/h4-7,10,12H,2-3,8-9,13H2,1H3,(H2,24,28)(H,27,30)/t21-,32-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312916
PNG
(6-(4-(3-((9R,11S)-7-Amino-9-methyl-11-oxido-2,3,4,...)
Show SMILES C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cn(nn1)-c1ccc(cn1)C#N
Show InChI InChI=1S/C22H22FN9OS/c1-22(14-34(33)27-8-2-3-9-32(34)21(25)28-22)17-10-16(5-6-18(17)23)19-13-31(30-29-19)20-7-4-15(11-24)12-26-20/h4-7,10,12-13H,2-3,8-9,14H2,1H3,(H2,25,28)/t22-,34-/m0/s1
PDB
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n/an/a 95n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312915
PNG
((9R,11S)-7-Amino-9-(5-(3-(5-chloropyrimidin-2-yl)i...)
Show SMILES C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cc(no1)-c1ncc(Cl)cn1
Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33-/m0/s1
PDB
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n/an/a 95n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312919
PNG
((9R,118)-7-Amino-9-(2-fluoro-5-(3-(5-methoxypyrazi...)
Show SMILES COc1cnc(cn1)-c1cc(on1)-c1ccc(F)c(c1)[C@]1(C)C[S@]2(=O)=NCCCCN2C(N)=N1
Show InChI InChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34-/m0/s1
PDB
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n/an/a 694n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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


(Homo sapiens (Human))
BDBM312910
PNG
(US9605006, A20a2)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1ccccc1F
Show InChI InChI=1S/C14H19FN4OS/c1-14(11-6-2-3-7-12(11)15)10-21(20)17-8-4-5-9-19(21)13(16)18-14/h2-3,6-7H,4-5,8-10H2,1H3,(H2,16,18)/t14-,21+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)

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