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Patent code US9802944

Compile Data Set for Download or QSAR
Found 68 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
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352340
PNG
(US9802944, Example 2.01)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C28H32N6O4/c35-27(19-3-4-23-25(9-19)31-32-30-23)33-12-21-14-34(15-22(21)13-33)28(36)20-10-24(18-1-2-18)29-26(11-20)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H,30,31,32)/t21-,22-/m0/s1
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n/an/a 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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352339
PNG
(4-((3aR,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C27H32N4O6S/c28-38(34,35)23-5-3-18(4-6-23)26(32)30-13-20-15-31(16-21(20)14-30)27(33)19-11-24(17-1-2-17)25(29-12-19)37-22-7-9-36-10-8-22/h3-6,11-12,17,20-22H,1-2,7-10,13-16H2,(H2,28,34,35)/t20-,21+
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n/an/a 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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352349
PNG
(US9802944, Example 2.06)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCCOC2)c(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C27H30N6O4/c34-26(17-5-6-23-24(9-17)30-31-29-23)32-11-19-13-33(14-20(19)12-32)27(35)18-8-22(16-3-4-16)25(28-10-18)37-21-2-1-7-36-15-21/h5-6,8-10,16,19-21H,1-4,7,11-15H2,(H,29,30,31)/t19-,20-,21?/m0/s1
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n/an/a 4.5n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352366
PNG
(US9802944, Example 2.23)
Show SMILES CN(C)c1cc(cc(OCC2CCOCC2)n1)C(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C27H33N7O4/c1-32(2)24-10-19(11-25(28-24)38-16-17-5-7-37-8-6-17)27(36)34-14-20-12-33(13-21(20)15-34)26(35)18-3-4-22-23(9-18)30-31-29-22/h3-4,9-11,17,20-21H,5-8,12-16H2,1-2H3,(H,29,30,31)/t20-,21-/m0/s1
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n/an/a 5n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352339
PNG
(4-((3aR,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C27H32N4O6S/c28-38(34,35)23-5-3-18(4-6-23)26(32)30-13-20-15-31(16-21(20)14-30)27(33)19-11-24(17-1-2-17)25(29-12-19)37-22-7-9-36-10-8-22/h3-6,11-12,17,20-22H,1-2,7-10,13-16H2,(H2,28,34,35)/t20-,21+
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n/an/a 5n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 5n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352388
PNG
(((3aR,8aS)-6-(2-Cyclopropyl-6-((tetrahydro-2H-pyra...)
Show SMILES O=C([C@H]1CCc2[nH]nnc2C1)N1C[C@H]2CCN(CC[C@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C30H40N6O4/c37-29(21-3-4-25-27(13-21)33-34-32-25)36-16-22-5-9-35(10-6-23(22)17-36)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h14-15,19-23H,1-13,16-18H2,(H,32,33,34)/t21-,22-,23+/m0/s1
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n/an/a 5n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 5n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352389
PNG
(1H-Triazol-4-ylmethyl (3aS,8aR)-6-[2-cyclopropyl-6...)
Show SMILES O=C(OCc1c[nH]nn1)N1C[C@H]2CCN(CC[C@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C27H36N6O5/c34-26(22-11-24(19-1-2-19)29-25(12-22)37-16-18-5-9-36-10-6-18)32-7-3-20-14-33(15-21(20)4-8-32)27(35)38-17-23-13-28-31-30-23/h11-13,18-21H,1-10,14-17H2,(H,28,30,31)/t20-,21+
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352382
PNG
(((3aR,6aR)-5-(2-Cyclopropyl-6-((tetrahydro-2H-pyra...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H35N7O4/c35-26(19-9-23(18-1-2-18)28-25(10-19)38-16-17-4-7-37-8-5-17)33-11-20-13-34(14-21(20)12-33)27(36)32-6-3-22-24(15-32)30-31-29-22/h9-10,17-18,20-21H,1-8,11-16H2,(H,29,30,31)/t20-,21-/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352364
PNG
(US9802944, Example 2.21)
Show SMILES O=C([C@@H]1CCc2[nH]nnc2C1)N1C[C@H]2CCN(CC[C@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C30H40N6O4/c37-29(21-3-4-25-27(13-21)33-34-32-25)36-16-22-5-9-35(10-6-23(22)17-36)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h14-15,19-23H,1-13,16-18H2,(H,32,33,34)/t21-,22-,23+/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352357
PNG
(US9802944, Example 2.14)
Show SMILES NS(=O)(=O)c1ccc(nc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C27H33N5O6S/c28-39(35,36)22-3-4-23(29-11-22)27(34)32-14-20-12-31(13-21(20)15-32)26(33)19-9-24(18-1-2-18)30-25(10-19)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,20-21H,1-2,5-8,12-16H2,(H2,28,35,36)/t20-,21-/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352371
PNG
(US9802944, Example 2.28)
Show SMILES O=C([C@@H]1CCc2[nH]nnc2C1)N1C[C@H]2CCN(CC[C@H]2C1)C(=O)c1cc(OCC2CCOCC2)cc(c1)C1CC1
Show InChI InChI=1S/C31H41N5O4/c37-30(22-3-4-28-29(16-22)33-34-32-28)36-17-23-5-9-35(10-6-24(23)18-36)31(38)26-13-25(21-1-2-21)14-27(15-26)40-19-20-7-11-39-12-8-20/h13-15,20-24H,1-12,16-19H2,(H,32,33,34)/t22-,23-,24+/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352382
PNG
(((3aR,6aR)-5-(2-Cyclopropyl-6-((tetrahydro-2H-pyra...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H35N7O4/c35-26(19-9-23(18-1-2-18)28-25(10-19)38-16-17-4-7-37-8-5-17)33-11-20-13-34(14-21(20)12-33)27(36)32-6-3-22-24(15-32)30-31-29-22/h9-10,17-18,20-21H,1-8,11-16H2,(H,29,30,31)/t20-,21-/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352372
PNG
(US9802944, Example 2.29)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)cc(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C29H33N5O4/c35-28(20-3-4-26-27(12-20)31-32-30-26)33-13-23-15-34(16-24(23)14-33)29(36)22-9-21(19-1-2-19)10-25(11-22)38-17-18-5-7-37-8-6-18/h3-4,9-12,18-19,23-24H,1-2,5-8,13-17H2,(H,30,31,32)/t23-,24-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352382
PNG
(((3aR,6aR)-5-(2-Cyclopropyl-6-((tetrahydro-2H-pyra...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H35N7O4/c35-26(19-9-23(18-1-2-18)28-25(10-19)38-16-17-4-7-37-8-5-17)33-11-20-13-34(14-21(20)12-33)27(36)32-6-3-22-24(15-32)30-31-29-22/h9-10,17-18,20-21H,1-8,11-16H2,(H,29,30,31)/t20-,21-/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 8n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 8n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352354
PNG
(US9802944, Example 2.11)
Show SMILES O=C([C@@H]1CCc2[nH]nnc2C1)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(NC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C27H35N7O3/c35-26(17-3-4-23-24(10-17)31-32-30-23)33-12-19-14-34(15-20(19)13-33)27(36)18-9-22(16-1-2-16)25(28-11-18)29-21-5-7-37-8-6-21/h9,11,16-17,19-21H,1-8,10,12-15H2,(H,28,29)(H,30,31,32)/t17-,19+,20+/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352360
PNG
(US9802944, Example 2.17)
Show SMILES NS(=O)(=O)c1ccc(nc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCCOC2)nc(c1)C1CC1
Show InChI InChI=1S/C27H33N5O6S/c28-39(35,36)22-5-6-23(29-10-22)27(34)32-13-20-11-31(12-21(20)14-32)26(33)19-8-24(18-3-4-18)30-25(9-19)38-16-17-2-1-7-37-15-17/h5-6,8-10,17-18,20-21H,1-4,7,11-16H2,(H2,28,35,36)/t17?,20-,21-/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352382
PNG
(((3aR,6aR)-5-(2-Cyclopropyl-6-((tetrahydro-2H-pyra...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H35N7O4/c35-26(19-9-23(18-1-2-18)28-25(10-19)38-16-17-4-7-37-8-5-17)33-11-20-13-34(14-21(20)12-33)27(36)32-6-3-22-24(15-32)30-31-29-22/h9-10,17-18,20-21H,1-8,11-16H2,(H,29,30,31)/t20-,21-/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352361
PNG
(US9802944, Example 2.18)
Show SMILES O=C(N1C[C@@H]2CN(Cc3ccc4[nH]nnc4c3)C[C@H]2C1)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H34N6O3/c35-28(21-10-25(20-2-3-20)29-27(11-21)37-17-18-5-7-36-8-6-18)34-15-22-13-33(14-23(22)16-34)12-19-1-4-24-26(9-19)31-32-30-24/h1,4,9-11,18,20,22-23H,2-3,5-8,12-17H2,(H,30,31,32)/t22-,23-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352342
PNG
(US9802944, Example 2.03)
Show SMILES O=C(N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc2[nH]nnc2c1)c1ccc(OC2CCOC2)c(c1)C1CC1
Show InChI InChI=1S/C27H29N5O4/c33-26(17-4-6-25(22(9-17)16-1-2-16)36-21-7-8-35-15-21)31-11-19-13-32(14-20(19)12-31)27(34)18-3-5-23-24(10-18)29-30-28-23/h3-6,9-10,16,19-21H,1-2,7-8,11-15H2,(H,28,29)/t19-,20-,21?/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352356
PNG
(US9802944, Example 2.13)
Show SMILES NS(=O)(=O)c1ccc(nc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCCOC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)21-5-6-23(28-10-21)26(33)31-13-18-11-30(12-19(18)14-31)25(32)17-8-22(16-3-4-16)24(29-9-17)37-20-2-1-7-36-15-20/h5-6,8-10,16,18-20H,1-4,7,11-15H2,(H2,27,34,35)/t18-,19-,20?/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352362
PNG
(US9802944, Example 2.19)
Show SMILES O=C(N1C[C@@H]2CN(Cc3ccc4[nH]nnc4c3)C[C@H]2C1)c1cc(OCC2CCCOC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H34N6O3/c35-28(21-9-25(20-4-5-20)29-27(10-21)37-17-19-2-1-7-36-16-19)34-14-22-12-33(13-23(22)15-34)11-18-3-6-24-26(8-18)31-32-30-24/h3,6,8-10,19-20,22-23H,1-2,4-5,7,11-17H2,(H,30,31,32)/t19?,22-,23-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352365
PNG
(US9802944, Example 2.22)
Show SMILES O=C(N1C[C@H]2CCN(CC[C@H]2C1)C(=O)c1ccc2[nH]nnc2c1)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C30H36N6O4/c37-29(21-3-4-25-27(13-21)33-34-32-25)35-9-5-22-16-36(17-23(22)6-10-35)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h3-4,13-15,19-20,22-23H,1-2,5-12,16-18H2,(H,32,33,34)/t22-,23+
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352350
PNG
(US9802944, Example 2.07 | US9802944, Example 2.09)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C27H30N6O4/c34-26(17-3-4-23-24(10-17)30-31-29-23)32-12-19-14-33(15-20(19)13-32)27(35)18-9-22(16-1-2-16)25(28-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H,29,30,31)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352348
PNG
(US9802944, Example 2.05)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOC2)c(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C26H28N6O4/c33-25(16-3-4-22-23(8-16)29-30-28-22)31-10-18-12-32(13-19(18)11-31)26(34)17-7-21(15-1-2-15)24(27-9-17)36-20-5-6-35-14-20/h3-4,7-9,15,18-20H,1-2,5-6,10-14H2,(H,28,29,30)/t18-,19-,20?/m0/s1
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n/an/a 10.5n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352367
PNG
(US9802944, Example 2.24)
Show SMILES O=C(N1C[C@@H]2CN(Cc3ccc4[nH]c(=O)oc4c3)C[C@H]2C1)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C29H34N4O5/c34-28(21-10-25(20-2-3-20)30-27(11-21)37-17-18-5-7-36-8-6-18)33-15-22-13-32(14-23(22)16-33)12-19-1-4-24-26(9-19)38-29(35)31-24/h1,4,9-11,18,20,22-23H,2-3,5-8,12-17H2,(H,31,35)/t22-,23-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352355
PNG
(US9802944, Example 2.12)
Show SMILES O=C([C@@H]1CCc2[nH]nnc2C1)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCCOC2)c(c1)C1CC1
Show InChI InChI=1S/C27H34N6O4/c34-26(17-5-6-23-24(9-17)30-31-29-23)32-11-19-13-33(14-20(19)12-32)27(35)18-8-22(16-3-4-16)25(28-10-18)37-21-2-1-7-36-15-21/h8,10,16-17,19-21H,1-7,9,11-15H2,(H,29,30,31)/t17-,19+,20+,21?/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352374
PNG
(6-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1)c1ccc2[nH]c(=O)oc2c1
Show InChI InChI=1S/C28H30N4O6/c33-26(17-3-4-23-24(10-17)38-28(35)30-23)31-12-19-14-32(15-20(19)13-31)27(34)18-9-22(16-1-2-16)25(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H,30,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352358
PNG
(US9802944, Example 2.15)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCCOC2)nc(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C28H32N6O4/c35-27(19-5-6-23-25(8-19)31-32-30-23)33-11-21-13-34(14-22(21)12-33)28(36)20-9-24(18-3-4-18)29-26(10-20)38-16-17-2-1-7-37-15-17/h5-6,8-10,17-18,21-22H,1-4,7,11-16H2,(H,30,31,32)/t17?,21-,22-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352369
PNG
(US9802944, Example 2.26)
Show SMILES O=C(N1C[C@H]2CN(C[C@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C28H32N6O4/c35-27(19-3-4-23-25(9-19)31-32-30-23)33-12-21-14-34(15-22(21)13-33)28(36)20-10-24(18-1-2-18)29-26(11-20)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H,30,31,32)/t21-,22+
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352382
PNG
(((3aR,6aR)-5-(2-Cyclopropyl-6-((tetrahydro-2H-pyra...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H35N7O4/c35-26(19-9-23(18-1-2-18)28-25(10-19)38-16-17-4-7-37-8-5-17)33-11-20-13-34(14-21(20)12-33)27(36)32-6-3-22-24(15-32)30-31-29-22/h9-10,17-18,20-21H,1-8,11-16H2,(H,29,30,31)/t20-,21-/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352382
PNG
(((3aR,6aR)-5-(2-Cyclopropyl-6-((tetrahydro-2H-pyra...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H35N7O4/c35-26(19-9-23(18-1-2-18)28-25(10-19)38-16-17-4-7-37-8-5-17)33-11-20-13-34(14-21(20)12-33)27(36)32-6-3-22-24(15-32)30-31-29-22/h9-10,17-18,20-21H,1-8,11-16H2,(H,29,30,31)/t20-,21-/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352341
PNG
(US9802944, Example 2.02)
Show SMILES O=C([C@@H]1CCc2[nH]nnc2C1)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1ccc(OC2CCOC2)c(c1)C1CC1
Show InChI InChI=1S/C27H33N5O4/c33-26(17-4-6-25(22(9-17)16-1-2-16)36-21-7-8-35-15-21)31-11-19-13-32(14-20(19)12-31)27(34)18-3-5-23-24(10-18)29-30-28-23/h4,6,9,16,18-21H,1-3,5,7-8,10-15H2,(H,28,29,30)/t18-,19-,20-,21?/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352359
PNG
(US9802944, Example 2.16)
Show SMILES O=C([C@@H]1CCc2[nH]nnc2C1)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cc(OCC2CCCOC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H36N6O4/c35-27(19-5-6-23-25(8-19)31-32-30-23)33-11-21-13-34(14-22(21)12-33)28(36)20-9-24(18-3-4-18)29-26(10-20)38-16-17-2-1-7-37-15-17/h9-10,17-19,21-22H,1-8,11-16H2,(H,30,31,32)/t17?,19-,21+,22+/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352368
PNG
(US9802944, Example 2.25)
Show SMILES CN(C)c1cc(cc(OCC2CCOCC2)n1)C(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)[C@@H]1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H37N7O4/c1-32(2)24-10-19(11-25(28-24)38-16-17-5-7-37-8-6-17)27(36)34-14-20-12-33(13-21(20)15-34)26(35)18-3-4-22-23(9-18)30-31-29-22/h10-11,17-18,20-21H,3-9,12-16H2,1-2H3,(H,29,30,31)/t18-,20+,21+/m1/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 19n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352370
PNG
(US9802944, Example 2.27)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H34N4O6S/c29-39(35,36)24-5-3-20(4-6-24)27(33)31-13-22-15-32(16-23(22)14-31)28(34)21-11-25(19-1-2-19)30-26(12-21)38-17-18-7-9-37-10-8-18/h3-6,11-12,18-19,22-23H,1-2,7-10,13-17H2,(H2,29,35,36)/t22-,23+
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n/an/a 19n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352380
PNG
(6-(((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-py...)
Show SMILES O=C(N1C[C@@H]2CN(Cc3ccc4[nH]c(=O)oc4c3)C[C@H]2C1)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C28H32N4O5/c33-27(19-10-23(18-2-3-18)26(29-11-19)36-22-5-7-35-8-6-22)32-15-20-13-31(14-21(20)16-32)12-17-1-4-24-25(9-17)37-28(34)30-24/h1,4,9-11,18,20-22H,2-3,5-8,12-16H2,(H,30,34)/t20-,21-/m0/s1
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n/an/a 19n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 20n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352350
PNG
(US9802944, Example 2.07 | US9802944, Example 2.09)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C27H30N6O4/c34-26(17-3-4-23-24(10-17)30-31-29-23)32-12-19-14-33(15-20(19)13-32)27(35)18-9-22(16-1-2-16)25(28-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H,29,30,31)/t19-,20-/m0/s1
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n/an/a 20n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352374
PNG
(6-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1)c1ccc2[nH]c(=O)oc2c1
Show InChI InChI=1S/C28H30N4O6/c33-26(17-3-4-23-24(10-17)38-28(35)30-23)31-12-19-14-32(15-20(19)13-31)27(34)18-9-22(16-1-2-16)25(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H,30,35)/t19-,20-/m0/s1
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n/an/a 25n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352374
PNG
(6-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1)c1ccc2[nH]c(=O)oc2c1
Show InChI InChI=1S/C28H30N4O6/c33-26(17-3-4-23-24(10-17)38-28(35)30-23)31-12-19-14-32(15-20(19)13-31)27(34)18-9-22(16-1-2-16)25(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H,30,35)/t19-,20-/m0/s1
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n/an/a 25n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 29n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352271
PNG
(5-((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C26H31N5O6S/c27-38(34,35)23-4-3-17(10-28-23)25(32)30-12-19-14-31(15-20(19)13-30)26(33)18-9-22(16-1-2-16)24(29-11-18)37-21-5-7-36-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H2,27,34,35)/t19-,20-/m0/s1
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n/an/a 32n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352380
PNG
(6-(((3aS,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-py...)
Show SMILES O=C(N1C[C@@H]2CN(Cc3ccc4[nH]c(=O)oc4c3)C[C@H]2C1)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C28H32N4O5/c33-27(19-10-23(18-2-3-18)26(29-11-19)36-22-5-7-35-8-6-22)32-15-20-13-31(14-21(20)16-32)12-17-1-4-24-25(9-17)37-28(34)30-24/h1,4,9-11,18,20-22H,2-3,5-8,12-16H2,(H,30,34)/t20-,21-/m0/s1
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n/an/a 39n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352346
PNG
(US9802944, Example 2.04)
Show SMILES O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c1cnc(NC2CCOCC2)c(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C27H31N7O3/c35-26(17-3-4-23-24(10-17)31-32-30-23)33-12-19-14-34(15-20(19)13-33)27(36)18-9-22(16-1-2-16)25(28-11-18)29-21-5-7-37-8-6-21/h3-4,9-11,16,19-21H,1-2,5-8,12-15H2,(H,28,29)(H,30,31)/t19-,20-/m0/s1
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n/an/a 40n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352363
PNG
(US9802944, Example 2.20)
Show SMILES Clc1cc(cc(OCC2CCOCC2)n1)C(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C25H27ClN6O4/c26-22-8-17(9-23(27-22)36-14-15-3-5-35-6-4-15)25(34)32-12-18-10-31(11-19(18)13-32)24(33)16-1-2-20-21(7-16)29-30-28-20/h1-2,7-9,15,18-19H,3-6,10-14H2,(H,28,29,30)/t18-,19-/m0/s1
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n/an/a 40n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352351
PNG
(US9802944, Example 2.08)
Show SMILES FC(F)(F)c1cc(cnc1OC1COC1)C(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C23H21F3N6O4/c24-23(25,26)17-3-13(5-27-20(17)36-16-10-35-11-16)22(34)32-8-14-6-31(7-15(14)9-32)21(33)12-1-2-18-19(4-12)29-30-28-18/h1-5,14-16H,6-11H2,(H,28,29,30)/t14-,15-/m0/s1
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n/an/a 68.5n/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 US9802944 (2017)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM352339
PNG
(4-((3aR,6aS)-5-(5-Cyclopropyl-6-(tetrahydro-2H-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)c1cnc(OC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C27H32N4O6S/c28-38(34,35)23-5-3-18(4-6-23)26(32)30-13-20-15-31(16-21(20)14-30)27(33)19-11-24(17-1-2-17)25(29-12-19)37-22-7-9-36-10-8-22/h3-6,11-12,17,20-22H,1-2,7-10,13-16H2,(H2,28,34,35)/t20-,21+
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n/an/a 91n/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 US9802944 (2017)

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