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Patent code US10913745

Compile Data Set for Download or QSAR
Found 49 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))
BDBM481930
PNG
(US10913745, Example 8.07)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)CCc1ccc(OC(F)(F)F)cc1F
Show InChI InChI=1S/C23H23F4N3O5S/c24-20-9-18(35-23(25,26)27)5-1-14(20)4-8-21(31)29-10-16-12-30(13-17(16)11-29)22(32)15-2-6-19(7-3-15)36(28,33)34/h1-3,5-7,9,16-17H,4,8,10-13H2,(H2,28,33,34)/t16-,17+
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481899
PNG
(US10913745, Example 1.13 | US10913745, Example 1.1...)
Show SMILES NS(=O)(=O)c1ccc(nc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H21F3N4O6S/c22-21(23,24)34-16-3-1-13(2-4-16)12-33-20(30)28-10-14-8-27(9-15(14)11-28)19(29)18-6-5-17(7-26-18)35(25,31)32/h1-7,14-15H,8-12H2,(H2,25,31,32)/t14-,15-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481920
PNG
(US10913745, Example 7.01)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1F
Show InChI InChI=1S/C22H21F4N3O6S/c23-19-7-17(35-22(24,25)26)4-1-14(19)12-34-21(31)29-10-15-8-28(9-16(15)11-29)20(30)13-2-5-18(6-3-13)36(27,32)33/h1-7,15-16H,8-12H2,(H2,27,32,33)/t15-,16+
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM50187688
PNG
(CHEMBL3828650 | US10913745, Example 1.11)
Show SMILES NS(=O)(=O)c1ccc(cc1F)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H21F4N3O6S/c23-18-7-14(3-6-19(18)36(27,32)33)20(30)28-8-15-10-29(11-16(15)9-28)21(31)34-12-13-1-4-17(5-2-13)35-22(24,25)26/h1-7,15-16H,8-12H2,(H2,27,32,33)/t15-,16-/m0/s1
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US Patent
n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481932
PNG
(US10913745, Example 8.09)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)CCc1ccc(OC(F)(F)F)cc1F
Show InChI InChI=1S/C23H23F4N3O5S/c24-20-9-18(35-23(25,26)27)5-1-14(20)4-8-21(31)29-10-16-12-30(13-17(16)11-29)22(32)15-2-6-19(7-3-15)36(28,33)34/h1-3,5-7,9,16-17H,4,8,10-13H2,(H2,28,33,34)/t16-,17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481899
PNG
(US10913745, Example 1.13 | US10913745, Example 1.1...)
Show SMILES NS(=O)(=O)c1ccc(nc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H21F3N4O6S/c22-21(23,24)34-16-3-1-13(2-4-16)12-33-20(30)28-10-14-8-27(9-15(14)11-28)19(29)18-6-5-17(7-26-18)35(25,31)32/h1-7,14-15H,8-12H2,(H2,25,31,32)/t14-,15-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481931
PNG
(US10913745, Example 8.08)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H24F3N3O5S/c24-23(25,26)34-19-6-1-15(2-7-19)3-10-21(30)28-11-17-13-29(14-18(17)12-28)22(31)16-4-8-20(9-5-16)35(27,32)33/h1-2,4-9,17-18H,3,10-14H2,(H2,27,32,33)/t17-,18+
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n/an/a 1.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481896
PNG
(US10913745, Example 1.10)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CCN(CC[C@H]2C1)C(=O)\C=C\c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C25H26F3N3O5S/c26-25(27,28)36-21-6-1-17(2-7-21)3-10-23(32)30-13-11-19-15-31(16-20(19)12-14-30)24(33)18-4-8-22(9-5-18)37(29,34)35/h1-10,19-20H,11-16H2,(H2,29,34,35)/b10-3+/t19-,20+
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481911
PNG
(US10913745, Example 1.25)
Show SMILES CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc(cc1F)S(N)(=O)=O)C#N
Show InChI InChI=1S/C27H30FN5O6S/c1-27(2,3)25(35)31-23-8-16(10-29)4-5-17(23)15-39-26(36)33-13-18-11-32(12-19(18)14-33)24(34)21-7-6-20(9-22(21)28)40(30,37)38/h4-9,18-19H,11-15H2,1-3H3,(H,31,35)(H2,30,37,38)/t18-,19-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481921
PNG
(US10913745, Example 7.02)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H22F3N3O6S/c23-22(24,25)34-18-5-1-14(2-6-18)13-33-21(30)28-11-16-9-27(10-17(16)12-28)20(29)15-3-7-19(8-4-15)35(26,31)32/h1-8,16-17H,9-13H2,(H2,26,31,32)/t16-,17+
PDB

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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481929
PNG
(US10913745, Example 8.06)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H24ClN3O4S/c27-23-9-5-18(6-10-23)17-1-3-19(4-2-17)25(31)29-13-21-15-30(16-22(21)14-29)26(32)20-7-11-24(12-8-20)35(28,33)34/h1-12,21-22H,13-16H2,(H2,28,33,34)/t21-,22+
PDB

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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481922
PNG
(US10913745, Example 7.03)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H22F3N3O6S/c23-22(24,25)34-18-5-1-14(2-6-18)13-33-21(30)28-11-16-9-27(10-17(16)12-28)20(29)15-3-7-19(8-4-15)35(26,31)32/h1-8,16-17H,9-13H2,(H2,26,31,32)/t16-,17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481905
PNG
(US10913745, Example 1.19)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)OCc2ccc(OC(F)(F)F)cc2)c(F)c1
Show InChI InChI=1S/C22H21F4N3O6S/c23-19-7-17(36(27,32)33)5-6-18(19)20(30)28-8-14-10-29(11-15(14)9-28)21(31)34-12-13-1-3-16(4-2-13)35-22(24,25)26/h1-7,14-15H,8-12H2,(H2,27,32,33)/t14-,15-/m0/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481909
PNG
(US10913745, Example 1.23)
Show SMILES CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc(nc1)S(N)(=O)=O)C#N
Show InChI InChI=1S/C26H30N6O6S/c1-26(2,3)24(34)30-21-8-16(9-27)4-5-18(21)15-38-25(35)32-13-19-11-31(12-20(19)14-32)23(33)17-6-7-22(29-10-17)39(28,36)37/h4-8,10,19-20H,11-15H2,1-3H3,(H,30,34)(H2,28,36,37)/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
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481891
PNG
(US10913745, Example 1.05)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H21Cl2N3O5S/c22-17-5-13(6-18(23)7-17)12-31-21(28)26-10-15-8-25(9-16(15)11-26)20(27)14-1-3-19(4-2-14)32(24,29)30/h1-7,15-16H,8-12H2,(H2,24,29,30)/t15-,16+
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481933
PNG
((−)-trans-3,5-Dichlorobenzyl 2-(4-sulfamoylb...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CCN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H23Cl2N3O5S/c23-18-7-14(8-19(24)9-18)13-32-22(29)26-6-5-16-10-27(12-17(16)11-26)21(28)15-1-3-20(4-2-15)33(25,30)31/h1-4,7-9,16-17H,5-6,10-13H2,(H2,25,30,31)/t16-,17-/m1/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481934
PNG
((−)-trans-3,5-Dichlorobenzyl 2-(4-sulfamoylb...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CCN(C[C@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H23Cl2N3O5S/c23-18-7-14(8-19(24)9-18)13-32-22(29)26-6-5-16-10-27(12-17(16)11-26)21(28)15-1-3-20(4-2-15)33(25,30)31/h1-4,7-9,16-17H,5-6,10-13H2,(H2,25,30,31)/t16-,17-/m0/s1
PDB

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



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481926
PNG
(US10913745, Example 8.03)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)c1cc2ccccc2c(OCC(F)(F)F)n1
Show InChI InChI=1S/C25H23F3N4O5S/c26-25(27,28)14-37-22-20-4-2-1-3-16(20)9-21(30-22)24(34)32-12-17-10-31(11-18(17)13-32)23(33)15-5-7-19(8-6-15)38(29,35)36/h1-9,17-18H,10-14H2,(H2,29,35,36)/t17-,18+
PDB

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US Patent
n/an/a 5.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481889
PNG
(US10913745, Example 1.03)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CCN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H23Cl2N3O5S/c23-18-7-14(8-19(24)9-18)13-32-22(29)26-6-5-16-10-27(12-17(16)11-26)21(28)15-1-3-20(4-2-15)33(25,30)31/h1-4,7-9,16-17H,5-6,10-13H2,(H2,25,30,31)/t16-,17-/m1/s1
PDB

UniProtKB/SwissProt

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



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481908
PNG
(US10913745, Example 1.22)
Show SMILES CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc(c(F)c1)S(N)(=O)=O)C#N
Show InChI InChI=1S/C27H30FN5O6S/c1-27(2,3)25(35)31-22-8-16(10-29)4-5-18(22)15-39-26(36)33-13-19-11-32(12-20(19)14-33)24(34)17-6-7-23(21(28)9-17)40(30,37)38/h4-9,19-20H,11-15H2,1-3H3,(H,31,35)(H2,30,37,38)/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
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481924
PNG
(US10913745, Example 8.01)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)\C=C\c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H22F3N3O5S/c24-23(25,26)34-19-6-1-15(2-7-19)3-10-21(30)28-11-17-13-29(14-18(17)12-28)22(31)16-4-8-20(9-5-16)35(27,32)33/h1-10,17-18H,11-14H2,(H2,27,32,33)/b10-3+/t17-,18-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481890
PNG
(US10913745, Example 1.04)
Show SMILES NS(=O)(=O)c1ccc(s1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H19Cl2N3O5S2/c20-14-3-11(4-15(21)5-14)10-29-19(26)24-8-12-6-23(7-13(12)9-24)18(25)16-1-2-17(30-16)31(22,27)28/h1-5,12-13H,6-10H2,(H2,22,27,28)/t12-,13+
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481923
PNG
(4-{(3aR,6aR)-5-[3-(4-Trifluoromethoxy-phenyl)-prop...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H24F3N3O5S/c24-23(25,26)34-19-6-1-15(2-7-19)3-10-21(30)28-11-17-13-29(14-18(17)12-28)22(31)16-4-8-20(9-5-16)35(27,32)33/h1-2,4-9,17-18H,3,10-14H2,(H2,27,32,33)/t17-,18-/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481912
PNG
(US10913745, Example 1.26)
Show SMILES CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc(cn1)S(N)(=O)=O)C#N
Show InChI InChI=1S/C26H30N6O6S/c1-26(2,3)24(34)30-22-8-16(9-27)4-5-17(22)15-38-25(35)32-13-18-11-31(12-19(18)14-32)23(33)21-7-6-20(10-29-21)39(28,36)37/h4-8,10,18-19H,11-15H2,1-3H3,(H,30,34)(H2,28,36,37)/t18-,19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481910
PNG
(US10913745, Example 1.24)
Show SMILES CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc(cc1)S(N)(=O)=O)C#N
Show InChI InChI=1S/C27H31N5O6S/c1-27(2,3)25(34)30-23-10-17(11-28)4-5-19(23)16-38-26(35)32-14-20-12-31(13-21(20)15-32)24(33)18-6-8-22(9-7-18)39(29,36)37/h4-10,20-21H,12-16H2,1-3H3,(H,30,34)(H2,29,36,37)/t20-,21-/m0/s1
PDB

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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481904
PNG
(US10913745, Example 1.18)
Show SMILES Oc1ccc(cc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H21F3N2O5/c23-22(24,25)32-19-7-1-14(2-8-19)13-31-21(30)27-11-16-9-26(10-17(16)12-27)20(29)15-3-5-18(28)6-4-15/h1-8,16-17,28H,9-13H2/t16-,17-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481925
PNG
(US10913745, Example 8.02)
Show SMILES CC(C)Oc1cc(cc2ccccc12)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C27H29N3O5S/c1-17(2)35-25-12-20(11-19-5-3-4-6-24(19)25)27(32)30-15-21-13-29(14-22(21)16-30)26(31)18-7-9-23(10-8-18)36(28,33)34/h3-12,17,21-22H,13-16H2,1-2H3,(H2,28,33,34)/t21-,22+
PDB

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



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481919
PNG
((3aS,6aS)-5-(4-Sulfamoyl-benzoyl)-hexahydro-pyrrol...)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(COC(=O)C2C[C@@H]3CN(C[C@H]3C2)C(=O)c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C23H25ClN2O7S2/c1-34(29,30)21-7-14(6-19(24)10-21)13-33-23(28)16-8-17-11-26(12-18(17)9-16)22(27)15-2-4-20(5-3-15)35(25,31)32/h2-7,10,16-18H,8-9,11-13H2,1H3,(H2,25,31,32)/t17-,18-/m1/s1
PDB

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n/an/a 14.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481906
PNG
(US10913745, Example 1.20)
Show SMILES NS(=O)(=O)c1ccc(cn1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H23F3N4O5S/c23-22(24,25)34-18-5-1-14(2-6-18)3-8-20(30)28-10-16-12-29(13-17(16)11-28)21(31)15-4-7-19(27-9-15)35(26,32)33/h1-2,4-7,9,16-17H,3,8,10-13H2,(H2,26,32,33)/t16-,17-/m1/s1
PDB

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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481903
PNG
(US10913745, Example 1.17)
Show SMILES Oc1ccc(nc1)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H20F3N3O5/c22-21(23,24)32-17-4-1-13(2-5-17)12-31-20(30)27-10-14-8-26(9-15(14)11-27)19(29)18-6-3-16(28)7-25-18/h1-7,14-15,28H,8-12H2/t14-,15-/m0/s1
PDB

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n/an/a 25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481915
PNG
((3aR,6aS)-3,5-Dichlorobenzyl 5-(4-sulfamoylphenyls...)
Show SMILES NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H21Cl2N3O6S2/c21-16-5-13(6-17(22)7-16)12-31-20(26)24-8-14-10-25(11-15(14)9-24)33(29,30)19-3-1-18(2-4-19)32(23,27)28/h1-7,14-15H,8-12H2,(H2,23,27,28)/t14-,15+
PDB

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n/an/a 31n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481901
PNG
(US10913745, Example 1.15)
Show SMILES Cn1c(ccc1S(N)(=O)=O)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H23F3N4O6S/c1-26-17(6-7-18(26)35(25,31)32)19(29)27-8-14-10-28(11-15(14)9-27)20(30)33-12-13-2-4-16(5-3-13)34-21(22,23)24/h2-7,14-15H,8-12H2,1H3,(H2,25,31,32)/t14-,15-/m0/s1
PDB

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n/an/a 58.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481900
PNG
(US10913745, Example 1.14)
Show SMILES Cn1cc(cc1C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23F3N4O6S/c1-26-11-17(35(25,31)32)6-18(26)19(29)27-7-14-9-28(10-15(14)8-27)20(30)33-12-13-2-4-16(5-3-13)34-21(22,23)24/h2-6,11,14-15H,7-10,12H2,1H3,(H2,25,31,32)/t14-,15-/m0/s1
PDB

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n/an/a 64n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481928
PNG
(US10913745, Example 8.05)
Show SMILES CC(C)Oc1cc(nc2ccccc12)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C26H28N4O5S/c1-16(2)35-24-11-23(28-22-6-4-3-5-21(22)24)26(32)30-14-18-12-29(13-19(18)15-30)25(31)17-7-9-20(10-8-17)36(27,33)34/h3-11,16,18-19H,12-15H2,1-2H3,(H2,27,33,34)/t18-,19+
PDB

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n/an/a 93n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481907
PNG
(US10913745, Example 1.21)
Show SMILES CCOc1cc(nc2ccccc12)C(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H26N4O5S/c1-2-34-23-11-22(27-21-6-4-3-5-20(21)23)25(31)29-14-17-12-28(13-18(17)15-29)24(30)16-7-9-19(10-8-16)35(26,32)33/h3-11,17-18H,2,12-15H2,1H3,(H2,26,32,33)/t17-,18-/m0/s1
PDB

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n/an/a 118n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481895
PNG
(US10913745, Example 1.09)
Show SMILES COC(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C23H22Cl2N2O5/c1-31-22(29)16-4-2-15(3-5-16)21(28)26-9-17-11-27(12-18(17)10-26)23(30)32-13-14-6-19(24)8-20(25)7-14/h2-8,17-18H,9-13H2,1H3/t17-,18+
PDB

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n/an/a 118n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481927
PNG
(US10913745, Example 8.04)
Show SMILES Cn1c(cc2cc(OC(F)(F)F)ccc12)C(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H23F3N4O5S/c1-29-20-7-4-18(36-24(25,26)27)8-15(20)9-21(29)23(33)31-12-16-10-30(11-17(16)13-31)22(32)14-2-5-19(6-3-14)37(28,34)35/h2-9,16-17H,10-13H2,1H3,(H2,28,34,35)/t16-,17+
PDB

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n/an/a 166n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481892
PNG
(US10913745, Example 1.06)
Show SMILES Nc1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H21Cl2N3O3/c22-17-5-13(6-18(23)7-17)12-29-21(28)26-10-15-8-25(9-16(15)11-26)20(27)14-1-3-19(24)4-2-14/h1-7,15-16H,8-12,24H2/t15-,16+
PDB

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n/an/a 255n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481887
PNG
(US10913745, Example 1.01)
Show SMILES Oc1ccc(nc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2N3O4/c21-15-3-12(4-16(22)5-15)11-29-20(28)25-9-13-7-24(8-14(13)10-25)19(27)18-2-1-17(26)6-23-18/h1-6,13-14,26H,7-11H2/t13-,14+
PDB

UniProtKB/SwissProt

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PC cid
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UniChem
US Patent
n/an/a 293n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481913
PNG
((3aR,6aS)-3,5-Dichlorobenzyl 5-(4-acetamidobenzoyl...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C23H23Cl2N3O4/c1-14(29)26-21-4-2-16(3-5-21)22(30)27-9-17-11-28(12-18(17)10-27)23(31)32-13-15-6-19(24)8-20(25)7-15/h2-8,17-18H,9-13H2,1H3,(H,26,29)/t17-,18+
PDB

UniProtKB/SwissProt

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n/an/a 342n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481898
PNG
(US10913745, Example 1.12)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c2ccc(=O)[nH]c2)cc1
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 440n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481888
PNG
(US10913745, Example 1.02)
Show SMILES Oc1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N2O4/c22-17-5-13(6-18(23)7-17)12-29-21(28)25-10-15-8-24(9-16(15)11-25)20(27)14-1-3-19(26)4-2-14/h1-7,15-16,26H,8-12H2/t15-,16+
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 444n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481916
PNG
((3aR,6aS)-3,5-Dichlorobenzyl 5-(4-(1H-tetrazol-5-y...)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)c2ccc(cc2)-c2nnn[nH]2)c1
PDB

UniProtKB/SwissProt

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n/an/a 573n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481918
PNG
((3aR,6aS)-3,5-Dichlorobenzyl 5-(5-(methylsulfonami...)
Show SMILES CS(=O)(=O)Nc1ccc(nc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H22Cl2N4O5S/c1-33(30,31)25-18-2-3-19(24-7-18)20(28)26-8-14-10-27(11-15(14)9-26)21(29)32-12-13-4-16(22)6-17(23)5-13/h2-7,14-15,25H,8-12H2,1H3/t14-,15+
PDB

UniProtKB/SwissProt

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n/an/a 622n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481886
PNG
((3aR,6aS)-3,5-Dichlorobenzyl 5-(4-(N-methylsulfamo...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H23Cl2N3O5S/c1-25-33(30,31)20-4-2-15(3-5-20)21(28)26-9-16-11-27(12-17(16)10-26)22(29)32-13-14-6-18(23)8-19(24)7-14/h2-8,16-17,25H,9-13H2,1H3/t16-,17+
PDB

UniProtKB/SwissProt

GoogleScholar
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US Patent
n/an/a 1.16E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481894
PNG
(US10913745, Example 1.08)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2C[C@H]3CN(C[C@H]3C2)C(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C22H19Cl2N3O3/c23-19-5-15(6-20(24)7-19)13-30-22(29)27-11-17-9-26(10-18(17)12-27)21(28)16-3-1-14(8-25)2-4-16/h1-7,17-18H,9-13H2/t17-,18+
PDB

UniProtKB/SwissProt

GoogleScholar
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UniChem
US Patent
n/an/a 1.20E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481917
PNG
(4-((3aR,6aS)-5-((3,5-Dichlorobenzyloxy)carbonyl)oc...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H20Cl2N2O5/c23-18-5-13(6-19(24)7-18)12-31-22(30)26-10-16-8-25(9-17(16)11-26)20(27)14-1-3-15(4-2-14)21(28)29/h1-7,16-17H,8-12H2,(H,28,29)/t16-,17+
PDB

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US Patent
n/an/a 1.34E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481913
PNG
((3aR,6aS)-3,5-Dichlorobenzyl 5-(4-acetamidobenzoyl...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C23H23Cl2N3O4/c1-14(29)26-21-4-2-16(3-5-21)22(30)27-9-17-11-28(12-18(17)10-27)23(31)32-13-15-6-19(24)8-20(25)7-15/h2-8,17-18H,9-13H2,1H3,(H,26,29)/t17-,18+
PDB

UniProtKB/SwissProt

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US Patent
n/an/a 1.50E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM481893
PNG
(US10913745, Example 1.07)
Show SMILES Nc1ccc(nc1)C(=O)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N4O3/c21-15-3-12(4-16(22)5-15)11-29-20(28)26-9-13-7-25(8-14(13)10-26)19(27)18-2-1-17(23)6-24-18/h1-6,13-14H,7-11,23H2/t13-,14+
PDB

UniProtKB/SwissProt

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n/an/a 6.11E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 0.01% Triton-X-100, pH 8.0;ATX solution: ATX (human His-tagged) stock so...


US Patent US10913745 (2021)

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