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Patent code US10647719

Compile Data Set for Download or QSAR
Found 107 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))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 1n/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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 1n/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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 1n/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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 1.20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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n/an/a 1.90n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 2.30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 2.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442740
PNG
(US10647719, Example 4.00 | US10647719, Example 4.0...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ncc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C25H24F4N8O4S/c1-14-32-34-37(33-14)13-16-6-19(25(27,28)29)4-2-15(16)3-5-22(38)35-9-17-11-36(12-18(17)10-35)24(39)23-21(26)7-20(8-31-23)42(30,40)41/h2,4,6-8H,3,5,9-13H2,1H3,(H2,30,40,41)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442740
PNG
(US10647719, Example 4.00 | US10647719, Example 4.0...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ncc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C25H24F4N8O4S/c1-14-32-34-37(33-14)13-16-6-19(25(27,28)29)4-2-15(16)3-5-22(38)35-9-17-11-36(12-18(17)10-35)24(39)23-21(26)7-20(8-31-23)42(30,40)41/h2,4,6-8H,3,5,9-13H2,1H3,(H2,30,40,41)
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n/an/a 3.60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442740
PNG
(US10647719, Example 4.00 | US10647719, Example 4.0...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ncc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C25H24F4N8O4S/c1-14-32-34-37(33-14)13-16-6-19(25(27,28)29)4-2-15(16)3-5-22(38)35-9-17-11-36(12-18(17)10-35)24(39)23-21(26)7-20(8-31-23)42(30,40)41/h2,4,6-8H,3,5,9-13H2,1H3,(H2,30,40,41)
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n/an/a 3.80n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 4.20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442742
PNG
(US10647719, Example 5.00)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)S(=O)(=O)c1ccc(cc1F)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C25H27F4N5O7S2/c1-24(2,3)22(35)32-19-6-16(25(27,28)29)8-31-20(19)13-41-23(36)33-9-14-11-34(12-15(14)10-33)43(39,40)21-5-4-17(7-18(21)26)42(30,37)38/h4-8H,9-13H2,1-3H3,(H,32,35)(H2,30,37,38)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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Hoffmann-La Roche Inc.

US Patent


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


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442740
PNG
(US10647719, Example 4.00 | US10647719, Example 4.0...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ncc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C25H24F4N8O4S/c1-14-32-34-37(33-14)13-16-6-19(25(27,28)29)4-2-15(16)3-5-22(38)35-9-17-11-36(12-18(17)10-35)24(39)23-21(26)7-20(8-31-23)42(30,40)41/h2,4,6-8H,3,5,9-13H2,1H3,(H2,30,40,41)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 10.2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 11.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 12.9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 12.9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 16.6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442722
PNG
(US10647719, Example 3.00 | US10647719, Example 3.0...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)\C=C\c3ccc(OC(F)(F)F)cc3)C2)c(F)c1
Show InChI InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442742
PNG
(US10647719, Example 5.00)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)S(=O)(=O)c1ccc(cc1F)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C25H27F4N5O7S2/c1-24(2,3)22(35)32-19-6-16(25(27,28)29)8-31-20(19)13-41-23(36)33-9-14-11-34(12-15(14)10-33)43(39,40)21-5-4-17(7-18(21)26)42(30,37)38/h4-8H,9-13H2,1-3H3,(H,32,35)(H2,30,37,38)
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n/an/a 17.6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 20.6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00 | US10647719, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)
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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
PDB
MMDB

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n/an/a 27n/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 US10647719 (2020)

More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442689
PNG
(US10647719, Example 1.00 | US10647719, Example 1.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
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n/an/a 27n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...


US Patent US10647719 (2020)

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