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Patent code US10800786

Compile Data Set for Download or QSAR
Found 33 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))
BDBM467346
PNG
(US10800786, Example 5.00)
Show SMILES O=C(N1CC2=C(CN(Cc3ccc4[nH]c(=O)oc4c3)C2)C1)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C29H32N4O5/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/h1,4,9-11,18,20H,2-3,5-8,12-17H2,(H,31,35)
PDB

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n/an/a 1n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467343
PNG
(US10800786, Example 2.15)
Show SMILES Oc1noc2CN(CCc12)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCCCC2)nc(c1)C1CC1
Show InChI InChI=1S/C29H35N5O5/c35-27-23-8-9-32(16-25(23)39-31-27)29(37)34-14-21-12-33(13-22(21)15-34)28(36)20-10-24(19-6-7-19)30-26(11-20)38-17-18-4-2-1-3-5-18/h10-11,18-19H,1-9,12-17H2,(H,31,35)
PDB

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n/an/a 1n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467326
PNG
(US10800786, Example 2.01)
Show SMILES Oc1noc2CN(CCc12)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H33N5O6/c34-26-22-3-6-31(15-24(22)39-30-26)28(36)33-13-20-11-32(12-21(20)14-33)27(35)19-9-23(18-1-2-18)29-25(10-19)38-16-17-4-7-37-8-5-17/h9-10,17-18H,1-8,11-16H2,(H,30,34)
PDB

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n/an/a 1n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467322
PNG
(US10800786, Example 1.05)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ccc3[nH]nnc3c2)cc1
Show InChI InChI=1S/C22H18F3N5O4/c23-22(24,25)34-17-4-1-13(2-5-17)12-33-21(32)30-10-15-8-29(9-16(15)11-30)20(31)14-3-6-18-19(7-14)27-28-26-18/h1-7H,8-12H2,(H,26,27,28)
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n/an/a 3n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467347
PNG
(US10800786, Example 6.00)
Show SMILES NS(=O)(=O)C1(F)CCN(CC1)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C27H36FN5O6S/c28-27(40(29,36)37)5-7-31(8-6-27)26(35)33-15-21-13-32(14-22(21)16-33)25(34)20-11-23(19-1-2-19)30-24(12-20)39-17-18-3-9-38-10-4-18/h11-12,18-19H,1-10,13-17H2,(H2,29,36,37)
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n/an/a 3n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467330
PNG
(US10800786, Example 1.09)
Show SMILES Oc1noc2cc(ccc12)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C29H30N4O6/c34-27-23-4-3-19(10-25(23)39-31-27)28(35)32-12-21-14-33(15-22(21)13-32)29(36)20-9-24(18-1-2-18)30-26(11-20)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18H,1-2,5-8,12-16H2,(H,31,34)
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n/an/a 4n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467319
PNG
(US10800786, Example 1.02)
Show SMILES O=C([C@@H]1CCc2[nH]nnc2C1)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
PDB

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n/an/a 5n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467325
PNG
(US10800786, Example 2.00)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)N1CCc2[nH]nnc2C1)C(F)(F)F
Show InChI InChI=1S/C25H29F3N8O4/c1-24(2,3)21(37)30-18-6-16(25(26,27)28)7-29-20(18)13-40-23(39)36-10-14-8-35(9-15(14)11-36)22(38)34-5-4-17-19(12-34)32-33-31-17/h6-7H,4-5,8-13H2,1-3H3,(H,30,37)(H,31,32,33)
PDB

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n/an/a 5n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467335
PNG
(US10800786, Example 2.07)
Show SMILES O=C(N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCn2c(C1)n[nH]c2=O
Show InChI InChI=1S/C27H33N7O5/c35-25(19-9-22(18-1-2-18)28-24(10-19)39-16-17-3-7-38-8-4-17)32-11-20-13-33(14-21(20)12-32)27(37)31-5-6-34-23(15-31)29-30-26(34)36/h9-10,17-18H,1-8,11-16H2,(H,30,36)
PDB

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n/an/a 5n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467320
PNG
(US10800786, Example 1.03)
Show SMILES O=C(N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C28H30N6O4/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/h3-4,9-11,17-18H,1-2,5-8,12-16H2,(H,30,31,32)
PDB

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n/an/a 5n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467348
PNG
(US10800786, Example 7.00)
Show SMILES Oc1noc2CN(CCc12)C(=O)C1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C29H34N4O6/c34-27-23-3-6-32(15-25(23)39-31-27)28(35)19-9-21-13-33(14-22(21)10-19)29(36)20-11-24(18-1-2-18)30-26(12-20)38-16-17-4-7-37-8-5-17/h11-12,17-19H,1-10,13-16H2,(H,31,34)
PDB

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n/an/a 5n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467334
PNG
(US10800786, Example 2.06)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)N1CCc2c(O)noc2C1)C(F)(F)F
Show InChI InChI=1S/C26H29F3N6O6/c1-25(2,3)22(37)31-18-6-16(26(27,28)29)7-30-19(18)13-40-24(39)35-10-14-8-34(9-15(14)11-35)23(38)33-5-4-17-20(12-33)41-32-21(17)36/h6-7H,4-5,8-13H2,1-3H3,(H,31,37)(H,32,36)
PDB

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n/an/a 5n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467332
PNG
(US10800786, Example 2.04)
Show SMILES NS(=O)(=O)C1CCN(CC1)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C27H37N5O6S/c28-39(35,36)23-3-7-30(8-4-23)27(34)32-15-21-13-31(14-22(21)16-32)26(33)20-11-24(19-1-2-19)29-25(12-20)38-17-18-5-9-37-10-6-18/h11-12,18-19,23H,1-10,13-17H2,(H2,28,35,36)
PDB

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n/an/a 5.5n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467327
PNG
(US10800786, Example 2.02 | US10800786, Example 4.0...)
Show SMILES O=C(N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H33N7O4/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/h9-10,17-18H,1-8,11-16H2,(H,29,30,31)
PDB

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n/an/a 6n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467329
PNG
(US10800786, Example 1.08)
Show SMILES CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc2[nH]nnc2c1
Show InChI InChI=1S/C25H25Cl2N7O4/c1-25(2,3)23(36)29-18-7-16(26)21(27)28-20(18)12-38-24(37)34-10-14-8-33(9-15(14)11-34)22(35)13-4-5-17-19(6-13)31-32-30-17/h4-7H,8-12H2,1-3H3,(H,29,36)(H,30,31,32)
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n/an/a 7n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467317
PNG
(US10800786, Example 1.00)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)[C@@H]1CCc2[nH]nnc2C1)C(F)(F)F
PDB

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n/an/a 7n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467333
PNG
(US10800786, Example 2.05)
Show SMILES CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)N1CCc2c(O)noc2C1
Show InChI InChI=1S/C25H28Cl2N6O6/c1-25(2,3)22(35)29-17-6-16(26)20(27)28-18(17)12-38-24(37)33-9-13-7-32(8-14(13)10-33)23(36)31-5-4-15-19(11-31)39-30-21(15)34/h6H,4-5,7-12H2,1-3H3,(H,29,35)(H,30,34)
PDB

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n/an/a 7n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467321
PNG
(US10800786, Example 1.04)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc2[nH]nnc2c1)C(F)(F)F
Show InChI InChI=1S/C26H26F3N7O4/c1-25(2,3)23(38)31-19-7-17(26(27,28)29)8-30-21(19)13-40-24(39)36-11-15-9-35(10-16(15)12-36)22(37)14-4-5-18-20(6-14)33-34-32-18/h4-8H,9-13H2,1-3H3,(H,31,38)(H,32,33,34)
PDB

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n/an/a 8n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467318
PNG
(US10800786, Example 1.01)
Show SMILES Cn1c2cc(ccc2[nH]c1=O)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C30H33N5O5/c1-33-26-11-20(4-5-24(26)32-30(33)38)28(36)34-13-22-15-35(16-23(22)14-34)29(37)21-10-25(19-2-3-19)31-27(12-21)40-17-18-6-8-39-9-7-18/h4-5,10-12,18-19H,2-3,6-9,13-17H2,1H3,(H,32,38)
PDB

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n/an/a 8n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467338
PNG
(US10800786, Example 2.10)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)N2CCc3c(O)noc3C2)C(F)(F)F)n1
Show InChI InChI=1S/C26H27F3N8O4/c1-15-30-33-37(31-15)13-17-8-20(26(27,28)29)4-2-16(17)3-5-23(38)35-9-18-11-36(12-19(18)10-35)25(40)34-7-6-21-22(14-34)41-32-24(21)39/h2,4,8H,3,5-7,9-14H2,1H3,(H,32,39)
PDB

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



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467327
PNG
(US10800786, Example 2.02 | US10800786, Example 4.0...)
Show SMILES O=C(N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2[nH]nnc2C1
Show InChI InChI=1S/C27H33N7O4/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/h9-10,17-18H,1-8,11-16H2,(H,29,30,31)
PDB

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



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467337
PNG
(US10800786, Example 2.09)
Show SMILES Oc1noc2CN(CCc12)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC(F)(F)F)nc(c1)C1CC1
Show InChI InChI=1S/C24H24F3N5O5/c25-24(26,27)12-36-20-6-14(5-18(28-20)13-1-2-13)22(34)31-7-15-9-32(10-16(15)8-31)23(35)30-4-3-17-19(11-30)37-29-21(17)33/h5-6,13H,1-4,7-12H2,(H,29,33)
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n/an/a 10n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467336
PNG
(US10800786, Example 2.08)
Show SMILES O=C(N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCc2c(C1)cn[nH]c2=O
Show InChI InChI=1S/C29H34N6O5/c36-27-24-3-6-33(12-21(24)11-30-32-27)29(38)35-15-22-13-34(14-23(22)16-35)28(37)20-9-25(19-1-2-19)31-26(10-20)40-17-18-4-7-39-8-5-18/h9-11,18-19H,1-8,12-17H2,(H,32,36)
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n/an/a 10n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467344
PNG
(US10800786, Example 4.00)
Show SMILES NS(=O)(=O)C1CCN(CC1)C(=O)C1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H38N4O6S/c29-39(35,36)24-3-7-31(8-4-24)27(33)20-11-22-15-32(16-23(22)12-20)28(34)21-13-25(19-1-2-19)30-26(14-21)38-17-18-5-9-37-10-6-18/h13-14,18-20,24H,1-12,15-17H2,(H2,29,35,36)
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n/an/a 11n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467323
PNG
(US10800786, Example 1.06)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ccc3[nH]nnc3c2)C(F)(F)F)n1
Show InChI InChI=1S/C26H24F3N9O2/c1-15-30-35-38(33-15)14-18-8-21(26(27,28)29)5-2-16(18)4-7-24(39)36-10-19-12-37(13-20(19)11-36)25(40)17-3-6-22-23(9-17)32-34-31-22/h2-3,5-6,8-9H,4,7,10-14H2,1H3,(H,31,32,34)
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n/an/a 11n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467339
PNG
(US10800786, Example 2.11)
Show SMILES Oc1noc2CN(CCc12)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cnc(OCC(F)(F)F)c(c1)C1CC1
Show InChI InChI=1S/C24H24F3N5O5/c25-24(26,27)12-36-21-18(13-1-2-13)5-14(6-28-21)22(34)31-7-15-9-32(10-16(15)8-31)23(35)30-4-3-17-19(11-30)37-29-20(17)33/h5-6,13H,1-4,7-12H2,(H,29,33)
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n/an/a 12n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467331
PNG
(US10800786, Example 1.10)
Show SMILES O=C(N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)c1ccc2C(=O)NS(=O)(=O)c2c1
Show InChI InChI=1S/C29H30N4O7S/c34-27-23-4-3-19(10-25(23)41(37,38)31-27)28(35)32-12-21-14-33(15-22(21)13-32)29(36)20-9-24(18-1-2-18)30-26(11-20)40-16-17-5-7-39-8-6-17/h3-4,9-11,17-18H,1-2,5-8,12-16H2,(H,31,34)
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n/an/a 13n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467324
PNG
(US10800786, Example 1.07)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CCC2=C(CCN(C2)C(=O)c2ccc3[nH]nnc3c2)C1)C(F)(F)F
Show InChI InChI=1S/C28H30F3N7O4/c1-27(2,3)25(40)33-21-11-19(28(29,30)31)12-32-23(21)15-42-26(41)38-9-7-17-13-37(8-6-18(17)14-38)24(39)16-4-5-20-22(10-16)35-36-34-20/h4-5,10-12H,6-9,13-15H2,1-3H3,(H,33,40)(H,34,35,36)
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n/an/a 17n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467349
PNG
(US10800786, Example 3.00)
Show SMILES O=C(OCc1c[nH]nn1)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C25H30N6O5/c32-24(18-7-22(17-1-2-17)27-23(8-18)35-14-16-3-5-34-6-4-16)30-10-19-12-31(13-20(19)11-30)25(33)36-15-21-9-26-29-28-21/h7-9,16-17H,1-6,10-15H2,(H,26,28,29)
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n/an/a 36n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467341
PNG
(US10800786, Example 2.13)
Show SMILES Oc1noc2CCN(Cc12)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H33N5O6/c34-26-22-15-31(6-3-24(22)39-30-26)28(36)33-13-20-11-32(12-21(20)14-33)27(35)19-9-23(18-1-2-18)29-25(10-19)38-16-17-4-7-37-8-5-17/h9-10,17-18H,1-8,11-16H2,(H,30,34)
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n/an/a 97n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467342
PNG
(US10800786, Example 2.14)
Show SMILES O=C(N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1)N1CCN2C(C1)C(=O)NC2=O
Show InChI InChI=1S/C28H34N6O6/c35-25-23-15-31(5-6-34(23)27(37)30-25)28(38)33-13-20-11-32(12-21(20)14-33)26(36)19-9-22(18-1-2-18)29-24(10-19)40-16-17-3-7-39-8-4-17/h9-10,17-18,23H,1-8,11-16H2,(H,30,35,37)
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n/an/a 122n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467328
PNG
(US10800786, Example 2.03)
Show SMILES CC(C)(C)C(=O)Nc1cc(Cl)cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)N1CCc2c(O)noc2C1
Show InChI InChI=1S/C25H29ClN6O6/c1-25(2,3)22(34)28-18-6-16(26)7-27-19(18)13-37-24(36)32-10-14-8-31(9-15(14)11-32)23(35)30-5-4-17-20(12-30)38-29-21(17)33/h6-7H,4-5,8-13H2,1-3H3,(H,28,34)(H,29,33)
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n/an/a 128n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467340
PNG
(US10800786, Example 2.12)
Show SMILES Oc1[nH]nc2CN(CCc12)C(=O)N1CC2=C(C1)CN(C2)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C28H34N6O5/c35-26-22-3-6-32(15-24(22)30-31-26)28(37)34-13-20-11-33(12-21(20)14-34)27(36)19-9-23(18-1-2-18)29-25(10-19)39-16-17-4-7-38-8-5-17/h9-10,17-18H,1-8,11-16H2,(H2,30,31,35)
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n/an/a 441n/an/an/an/an/an/a



Hoffman-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 US10800786 (2020)

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