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Patent code US10669285

Compile Data Set for Download or QSAR
Found 43 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ataxin-1


(Homo sapiens (Human))
BDBM446535
PNG
(CHEM-US-00068 | US10669285, Example 5)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C22H22F3N7O4/c23-22(24,25)36-16-3-1-14(2-4-16)13-35-21(34)30-7-5-15-11-18(28-32(15)10-9-30)20(33)31-8-6-17-19(12-31)27-29-26-17/h1-4,11H,5-10,12-13H2,(H,26,27,29)
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Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446538
PNG
(CHEM-US-00069 | US10669285, Example 6)
Show SMILES O=C(OCc1ccc(cc1)C#N)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C22H22N8O3/c23-12-15-1-3-16(4-2-15)14-33-22(32)28-7-5-17-11-19(26-30(17)10-9-28)21(31)29-8-6-18-20(13-29)25-27-24-18/h1-4,11H,5-10,13-14H2,(H,24,25,27)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446586
PNG
(CHEM-US-00099 | US10669285, Example 36)
Show SMILES Fc1cc(COC(=O)N2CCc3nc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)ccc1OC(F)(F)F
Show InChI InChI=1S/C21H20F4N8O4/c22-13-9-12(1-2-16(13)37-21(23,24)25)11-36-20(35)31-6-4-17-26-18(29-33(17)8-7-31)19(34)32-5-3-14-15(10-32)28-30-27-14/h1-2,9H,3-8,10-11H2,(H,27,28,30)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446591
PNG
(CHEM-US-00104 | US10669285, Example 41)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCc3nc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1Cl
Show InChI InChI=1S/C21H20ClF3N8O4/c22-13-9-12(1-2-16(13)37-21(23,24)25)11-36-20(35)31-6-4-17-26-18(29-33(17)8-7-31)19(34)32-5-3-14-15(10-32)28-30-27-14/h1-2,9H,3-8,10-11H2,(H,27,28,30)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446559
PNG
(CHEM-US-00072 | US10669285, Example 9)
Show SMILES CC(C)c1cc(ccc1COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1)C#N
Show InChI InChI=1S/C25H28N8O3/c1-16(2)20-11-17(13-26)3-4-18(20)15-36-25(35)31-7-5-19-12-22(29-33(19)10-9-31)24(34)32-8-6-21-23(14-32)28-30-27-21/h3-4,11-12,16H,5-10,14-15H2,1-2H3,(H,27,28,30)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446570
PNG
(CHEM-US-00083 | US10669285, Example 20)
Show SMILES FC(F)(F)Oc1ccc(CCC(=O)N2CCc3nc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C22H23F3N8O3/c23-22(24,25)36-15-4-1-14(2-5-15)3-6-19(34)31-10-8-18-26-20(29-33(18)12-11-31)21(35)32-9-7-16-17(13-32)28-30-27-16/h1-2,4-5H,3,6-13H2,(H,27,28,30)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446575
PNG
(CHEM-US-00088 | US10669285, Example 25)
Show SMILES FC(F)Oc1ccc(\C=C\C(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1F
Show InChI InChI=1S/C23H22F3N7O3/c24-16-11-14(1-3-20(16)36-23(25)26)2-4-21(34)31-7-5-15-12-18(29-33(15)10-9-31)22(35)32-8-6-17-19(13-32)28-30-27-17/h1-4,11-12,23H,5-10,13H2,(H,27,28,30)/b4-2+
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446526
PNG
(CHEM-US-00067 | US10669285, Example 4)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C22H21F4N7O4/c23-16-10-15(37-22(24,25)26)2-1-13(16)12-36-21(35)31-5-3-14-9-18(29-33(14)8-7-31)20(34)32-6-4-17-19(11-32)28-30-27-17/h1-2,9-10H,3-8,11-12H2,(H,27,28,30)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446584
PNG
(CHEM-US-00097 | US10669285, Example 34)
Show SMILES O=C(OCc1ccc(cc1)C1CC1)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C24H27N7O3/c32-23(30-10-8-20-22(14-30)26-28-25-20)21-13-19-7-9-29(11-12-31(19)27-21)24(33)34-15-16-1-3-17(4-2-16)18-5-6-18/h1-4,13,18H,5-12,14-15H2,(H,25,26,28)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446592
PNG
(CHEM-US-00105 | US10669285, Example 42)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCc3nc(cn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1Cl
Show InChI InChI=1S/C22H21ClF3N7O4/c23-14-9-13(1-2-18(14)37-22(24,25)26)12-36-21(35)31-6-4-19-27-17(11-32(19)8-7-31)20(34)33-5-3-15-16(10-33)29-30-28-15/h1-2,9,11H,3-8,10,12H2,(H,28,29,30)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446574
PNG
(CHEM-US-00087 | US10669285, Example 24)
Show SMILES O=C(N1CCc2[nH]nnc2C1)c1cc2CCN(CCn2n1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H34N8O4/c37-27(20-13-23(19-1-2-19)29-26(14-20)40-17-18-5-11-39-12-6-18)34-7-3-21-15-24(32-36(21)10-9-34)28(38)35-8-4-22-25(16-35)31-33-30-22/h13-15,18-19H,1-12,16-17H2,(H,30,31,33)
PDB

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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446587
PNG
(CHEM-US-00100 | US10669285, Example 37)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1Cl
Show InChI InChI=1S/C22H21ClF3N7O4/c23-15-9-13(1-2-19(15)37-22(24,25)26)12-36-21(35)31-5-3-14-10-17(29-33(14)8-7-31)20(34)32-6-4-16-18(11-32)28-30-27-16/h1-2,9-10H,3-8,11-12H2,(H,27,28,30)
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446567
PNG
(CHEM-US-00080 | US10669285, Example 17)
Show SMILES CC(C)(C)c1cc(ccc1OCC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1)C#N
Show InChI InChI=1S/C26H30N8O3/c1-26(2,3)19-12-17(14-27)4-5-23(19)37-16-24(35)32-8-6-18-13-21(30-34(18)11-10-32)25(36)33-9-7-20-22(15-33)29-31-28-20/h4-5,12-13H,6-11,15-16H2,1-3H3,(H,28,29,31)
PDB

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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446565
PNG
(CHEM-US-00078 | US10669285, Example 15)
Show SMILES O=C(COc1ccc(cc1C1CC1)C#N)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C25H26N8O3/c26-13-16-1-4-23(19(11-16)17-2-3-17)36-15-24(34)31-7-5-18-12-21(29-33(18)10-9-31)25(35)32-8-6-20-22(14-32)28-30-27-20/h1,4,11-12,17H,2-3,5-10,14-15H2,(H,27,28,30)
PDB

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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446566
PNG
(CHEM-US-00079 | US10669285, Example 16)
Show SMILES CCc1cc(ccc1OCC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1)C#N
Show InChI InChI=1S/C24H26N8O3/c1-2-17-11-16(13-25)3-4-22(17)35-15-23(33)30-7-5-18-12-20(28-32(18)10-9-30)24(34)31-8-6-19-21(14-31)27-29-26-19/h3-4,11-12H,2,5-10,14-15H2,1H3,(H,26,27,29)
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446568
PNG
(CHEM-US-00081 | US10669285, Example 18)
Show SMILES Fc1cc(CCC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)ccc1OC(F)(F)F
Show InChI InChI=1S/C23H23F4N7O3/c24-16-11-14(1-3-20(16)37-23(25,26)27)2-4-21(35)32-7-5-15-12-18(30-34(15)10-9-32)22(36)33-8-6-17-19(13-33)29-31-28-17/h1,3,11-12H,2,4-10,13H2,(H,28,29,31)
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446585
PNG
(CHEM-US-00098 | US10669285, Example 35)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCc2nc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C21H20F4N8O4/c22-14-9-13(37-21(23,24)25)2-1-12(14)11-36-20(35)31-6-4-17-26-18(29-33(17)8-7-31)19(34)32-5-3-15-16(10-32)28-30-27-15/h1-2,9H,3-8,10-11H2,(H,27,28,30)
PDB

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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446589
PNG
(CHEM-US-00102 | US10669285, Example 39)
Show SMILES Cc1cc(OC(F)(F)F)ccc1COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C23H24F3N7O4/c1-14-10-17(37-23(24,25)26)3-2-15(14)13-36-22(35)31-6-4-16-11-19(29-33(16)9-8-31)21(34)32-7-5-18-20(12-32)28-30-27-18/h2-3,10-11H,4-9,12-13H2,1H3,(H,27,28,30)
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446564
PNG
(1-[2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-...)
Show SMILES FC(F)(F)Oc1ccc(CCC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C23H24F3N7O3/c24-23(25,26)36-17-4-1-15(2-5-17)3-6-21(34)31-9-7-16-13-19(29-33(16)12-11-31)22(35)32-10-8-18-20(14-32)28-30-27-18/h1-2,4-5,13H,3,6-12,14H2,(H,27,28,30)
PDB

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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446561
PNG
(CHEM-US-00074 | US10669285, Example 11)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCc3nc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C21H21F3N8O4/c22-21(23,24)36-14-3-1-13(2-4-14)12-35-20(34)30-8-6-17-25-18(28-32(17)10-9-30)19(33)31-7-5-15-16(11-31)27-29-26-15/h1-4H,5-12H2,(H,26,27,29)
PDB

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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446576
PNG
(3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(1,4,6...)
Show SMILES FC(F)Oc1ccc(CCC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1F
Show InChI InChI=1S/C23H24F3N7O3/c24-16-11-14(1-3-20(16)36-23(25)26)2-4-21(34)31-7-5-15-12-18(29-33(15)10-9-31)22(35)32-8-6-17-19(13-32)28-30-27-17/h1,3,11-12,23H,2,4-10,13H2,(H,27,28,30)
PDB

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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446563
PNG
(CHEM-US-00076 | US10669285, Example 13)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCc3nc(cn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C22H22F3N7O4/c23-22(24,25)36-15-3-1-14(2-4-15)13-35-21(34)30-8-6-19-26-18(12-31(19)10-9-30)20(33)32-7-5-16-17(11-32)28-29-27-16/h1-4,12H,5-11,13H2,(H,27,28,29)
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446571
PNG
(CHEM-US-00084 | US10669285, Example 21)
Show SMILES Fc1cc(CCC(=O)N2CCc3nc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)ccc1OC(F)(F)F
Show InChI InChI=1S/C22H22F4N8O3/c23-14-11-13(1-3-17(14)37-22(24,25)26)2-4-19(35)32-8-6-18-27-20(30-34(18)10-9-32)21(36)33-7-5-15-16(12-33)29-31-28-15/h1,3,11H,2,4-10,12H2,(H,28,29,31)
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446590
PNG
(CHEM-US-00103 | US10669285, Example 40)
Show SMILES FC(F)(F)COc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C23H24F3N7O4/c24-23(25,26)14-37-17-3-1-15(2-4-17)13-36-22(35)31-7-5-16-11-19(29-33(16)10-9-31)21(34)32-8-6-18-20(12-32)28-30-27-18/h1-4,11H,5-10,12-14H2,(H,27,28,30)
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446572
PNG
(CHEM-US-00085 | US10669285, Example 22)
Show SMILES FC(F)(F)Oc1ccc(CCC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1Cl
Show InChI InChI=1S/C23H23ClF3N7O3/c24-16-11-14(1-3-20(16)37-23(25,26)27)2-4-21(35)32-7-5-15-12-18(30-34(15)10-9-32)22(36)33-8-6-17-19(13-33)29-31-28-17/h1,3,11-12H,2,4-10,13H2,(H,28,29,31)
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446521
PNG
(US10669285, Example 3 | [3-Fluoro-4-(trifluorometh...)
Show SMILES Fc1cc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)ccc1OC(F)(F)F
Show InChI InChI=1S/C22H21F4N7O4/c23-15-9-13(1-2-19(15)37-22(24,25)26)12-36-21(35)31-5-3-14-10-17(29-33(14)8-7-31)20(34)32-6-4-16-18(11-32)28-30-27-16/h1-2,9-10H,3-8,11-12H2,(H,27,28,30)
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446560
PNG
(CHEM-US-00073 | US10669285, Example 10)
Show SMILES CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1)C#N
Show InChI InChI=1S/C27H31N9O4/c1-27(2,3)25(38)29-21-12-17(14-28)4-5-18(21)16-40-26(39)34-8-6-19-13-22(32-36(19)11-10-34)24(37)35-9-7-20-23(15-35)31-33-30-20/h4-5,12-13H,6-11,15-16H2,1-3H3,(H,29,38)(H,30,31,33)
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446588
PNG
(CHEM-US-00101 | US10669285, Example 38)
Show SMILES COc1cc(OC(F)(F)F)ccc1COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C23H24F3N7O5/c1-36-20-11-16(38-23(24,25)26)3-2-14(20)13-37-22(35)31-6-4-15-10-18(29-33(15)9-8-31)21(34)32-7-5-17-19(12-32)28-30-27-17/h2-3,10-11H,4-9,12-13H2,1H3,(H,27,28,30)
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n/an/a 21n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446581
PNG
(CHEM-US-00094 | US10669285, Example 31)
Show SMILES FC(F)Oc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1F
Show InChI InChI=1S/C22H22F3N7O4/c23-15-9-13(1-2-19(15)36-21(24)25)12-35-22(34)30-5-3-14-10-17(28-32(14)8-7-30)20(33)31-6-4-16-18(11-31)27-29-26-16/h1-2,9-10,21H,3-8,11-12H2,(H,26,27,29)
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n/an/a 22n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446582
PNG
(CHEM-US-00095 | US10669285, Example 32)
Show SMILES COc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1F
Show InChI InChI=1S/C22H24FN7O4/c1-33-20-3-2-14(10-16(20)23)13-34-22(32)28-6-4-15-11-18(26-30(15)9-8-28)21(31)29-7-5-17-19(12-29)25-27-24-17/h2-3,10-11H,4-9,12-13H2,1H3,(H,24,25,27)
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n/an/a 30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446579
PNG
(CHEM-US-00092 | US10669285, Example 29)
Show SMILES Fc1cccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)c1
Show InChI InChI=1S/C21H22FN7O3/c22-15-3-1-2-14(10-15)13-32-21(31)27-6-4-16-11-18(25-29(16)9-8-27)20(30)28-7-5-17-19(12-28)24-26-23-17/h1-3,10-11H,4-9,12-13H2,(H,23,24,26)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446580
PNG
(CHEM-US-00093 | US10669285, Example 30)
Show SMILES Fc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1F
Show InChI InChI=1S/C21H21F2N7O3/c22-15-2-1-13(9-16(15)23)12-33-21(32)28-5-3-14-10-18(26-30(14)8-7-28)20(31)29-6-4-17-19(11-29)25-27-24-17/h1-2,9-10H,3-8,11-12H2,(H,24,25,27)
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n/an/a 41n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446573
PNG
(CHEM-US-00086 | US10669285, Example 23)
Show SMILES FC(F)(F)Oc1ccc(CCC(=O)N2CCc3nc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1Cl
Show InChI InChI=1S/C22H22ClF3N8O3/c23-14-11-13(1-3-17(14)37-22(24,25)26)2-4-19(35)32-8-6-18-27-20(30-34(18)10-9-32)21(36)33-7-5-15-16(12-33)29-31-28-15/h1,3,11H,2,4-10,12H2,(H,28,29,31)
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n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446577
PNG
(4-methoxybenzyl 2-(4,5,6,7-tetrahydro-1H-[1,2,3]tr...)
Show SMILES COc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C22H25N7O4/c1-32-17-4-2-15(3-5-17)14-33-22(31)27-8-6-16-12-19(25-29(16)11-10-27)21(30)28-9-7-18-20(13-28)24-26-23-18/h2-5,12H,6-11,13-14H2,1H3,(H,23,24,26)
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n/an/a 52n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446593
PNG
(CHEM-US-00106 | US10669285, Example 43)
Show SMILES Fc1cc(COC(=O)N2CCc3nc(nn3CC2)C(=O)N2CC[C@H]3NC(=O)O[C@@H]3C2)ccc1OC(F)(F)F
Show InChI InChI=1S/C22H22F4N6O6/c23-13-9-12(1-2-15(13)38-22(24,25)26)11-36-21(35)30-6-4-17-28-18(29-32(17)8-7-30)19(33)31-5-3-14-16(10-31)37-20(34)27-14/h1-2,9,14,16H,3-8,10-11H2,(H,27,34)/t14-,16-/m1/s1
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n/an/a 56n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446545
PNG
(CHEM-US-00071 | US10669285, Example 8)
Show SMILES Fc1cc(ccc1COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1)C#N
Show InChI InChI=1S/C22H21FN8O3/c23-17-9-14(11-24)1-2-15(17)13-34-22(33)29-5-3-16-10-19(27-31(16)8-7-29)21(32)30-6-4-18-20(12-30)26-28-25-18/h1-2,9-10H,3-8,12-13H2,(H,25,26,28)
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n/an/a 60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446562
PNG
(CHEM-US-00075 | US10669285, Example 12)
Show SMILES CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N1CCc2nc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1)C#N
Show InChI InChI=1S/C26H30N10O4/c1-26(2,3)24(38)28-19-12-16(13-27)4-5-17(19)15-40-25(39)34-9-7-21-29-22(32-36(21)11-10-34)23(37)35-8-6-18-20(14-35)31-33-30-18/h4-5,12H,6-11,14-15H2,1-3H3,(H,28,38)(H,30,31,33)
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n/an/a 67n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446541
PNG
(CHEM-US-00070 | US10669285, Example 7)
Show SMILES Fc1cc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)ccc1C#N
Show InChI InChI=1S/C22H21FN8O3/c23-17-9-14(1-2-15(17)11-24)13-34-22(33)29-5-3-16-10-19(27-31(16)8-7-29)21(32)30-6-4-18-20(12-30)26-28-25-18/h1-2,9-10H,3-8,12-13H2,(H,25,26,28)
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n/an/a 70n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446578
PNG
(CHEM-US-00091 | US10669285, Example 28)
Show SMILES Fc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C21H22FN7O3/c22-15-3-1-14(2-4-15)13-32-21(31)27-7-5-16-11-18(25-29(16)10-9-27)20(30)28-8-6-17-19(12-28)24-26-23-17/h1-4,11H,5-10,12-13H2,(H,23,24,26)
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n/an/a 76n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446583
PNG
(CHEM-US-00096 | US10669285, Example 33)
Show SMILES COc1ccc(COC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)c(C)c1
Show InChI InChI=1S/C23H27N7O4/c1-15-11-18(33-2)4-3-16(15)14-34-23(32)28-7-5-17-12-20(26-30(17)10-9-28)22(31)29-8-6-19-21(13-29)25-27-24-19/h3-4,11-12H,5-10,13-14H2,1-2H3,(H,24,25,27)
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n/an/a 94n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446569
PNG
(CHEM-US-00082 | US10669285, Example 19)
Show SMILES COc1ccc(CCC(=O)N2CCc3cc(nn3CC2)C(=O)N2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1S/C23H27N7O3/c1-33-18-5-2-16(3-6-18)4-7-22(31)28-10-8-17-14-20(26-30(17)13-12-28)23(32)29-11-9-19-21(15-29)25-27-24-19/h2-3,5-6,14H,4,7-13,15H2,1H3,(H,24,25,27)
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n/an/a 151n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446482
PNG
(Benzyl 2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridin...)
Show SMILES O=C(OCc1ccccc1)N1CCc2cc(nn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C21H23N7O3/c29-20(27-9-7-17-19(13-27)23-25-22-17)18-12-16-6-8-26(10-11-28(16)24-18)21(30)31-14-15-4-2-1-3-5-15/h1-5,12H,6-11,13-14H2,(H,22,23,25)
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n/an/a 158n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM446488
PNG
(CHEM-US-00063 | US10669285, Example 2)
Show SMILES O=C(OCc1ccccc1)N1CCc2nc(cn2CC1)C(=O)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C21H23N7O3/c29-20(28-8-6-16-17(12-28)24-25-23-16)18-13-27-11-10-26(9-7-19(27)22-18)21(30)31-14-15-4-2-1-3-5-15/h1-5,13H,6-12,14H2,(H,23,24,25)
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n/an/a 2.01E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


US Patent US10669285 (2020)

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