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Compile Data Set for Download or QSAR

Found 403 hits with Last Name = 'schmitz' and Initial = 'p'   
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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM511554
PNG
(US11059794, Example 6.14 | tert-butyl 4-(2-fluoro-...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CC2)S(=O)(=O)c2ccc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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 ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442736
PNG
(4-[5-[2-cyclopropyl-6-(oxan-4- | US10647719, Examp...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ncc(cc1F)S(N)(=O)=O)C(F)(F)F |c:20|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM477064
PNG
(US10882857, Example 4.02 | US11673888, Example 4.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2cc(sc2C1)C(=O)N1CCC(CC1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C25H30F3N5O6S2/c1-24(2,3)22(35)31-17-9-15(25(26,27)28)10-30-18(17)13-39-23(36)33-11-14-8-19(40-20(14)12-33)21(34)32-6-4-16(5-7-32)41(29,37)38/h8-10,16H,4-7,11-13H2,1-3H3,(H,31,35)(H2,29,37,38)
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2NV9P52
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511524
PNG
(US11059794, Example 4.00)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCN(CC2)C(=O)c2c(F)cc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511578
PNG
(US11059794, Example 6.38 | tert-butyl 4-[2-(5- sul...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CCS(=O)(=O)c3ccc(s3)S(N)(=O)=O)CC2)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442712
PNG
(US10647719, Example 1.23 | [6-chloro-3-(2,2-)
Show SMILES CC(C)(C)C(=O)Nc1ccc(Cl)nc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1c(F)cc(cc1F)S(N)(=O)=O |c:21|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511585
PNG
(US11059794, Example 6.45 | tert-butyl 4-[2-[(5-sul...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CCS(=O)(=O)c3ncc(s3)S(N)(=O)=O)CC2)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442699
PNG
(3-fluoro-4-(5-(2-((5-methyl-2H- | BDBM442731 | US1...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ccc(cc2F)S(N)(=O)=O)C(F)(F)F)n1 |c:19|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442729
PNG
(3-fluoro-4-[2-[3-[2-[(4-methyltriazol- | US1064771...)
Show SMILES Cc1cnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ccc(cc2F)S(N)(=O)=O)C(F)(F)F)n1 |c:19|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM477058
PNG
(US10882857, Example 2.06 | US11673888, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2nc(oc2C1)C(=O)N1CCC(CC1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H29F3N6O7S/c1-23(2,3)21(35)31-15-8-13(24(25,26)27)9-29-17(15)12-39-22(36)33-10-16-18(11-33)40-19(30-16)20(34)32-6-4-14(5-7-32)41(28,37)38/h8-9,14H,4-7,10-12H2,1-3H3,(H,31,35)(H2,28,37,38)
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2NV9P52
More data for this
Ligand-Target Pair
Ataxin-1


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

US Patent


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


US Patent US10800786 (2020)


BindingDB Entry DOI: 10.7270/Q2RN3BZT
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511558
PNG
(US11059794, Example 6.18 | tert-butyl 4-[2-(2-fluo...)
Show SMILES NS(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)CCC1CCN(CC1)C(=O)c1cnc(OCC(F)(F)F)c(c1)C(F)(F)F
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442719
PNG
(US10647719, Example 2.01 | [4-(trifluoromethoxy)ph...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CCC3=C(CCN(C3)C(=O)OCc3ccc(OC(F)(F)F)cc3)C2)c(F)c1 |t:13|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442717
PNG
(BDBM442732 | US10647719, Example 1.28 | [3-(2,2-di...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CCC2=C(CCN(C2)C(=O)c2ccc(cc2F)S(N)(=O)=O)C1)C(F)(F)F |t:21|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511541
PNG
(US11059794, Example 6.03 | tert-butyl 4-[2-(2,3-di...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CCS(=O)(=O)c3ccc(c(F)c3F)S(N)(=O)=O)CC2)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511538
PNG
(US11059794, Example 6.00)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CC2)Sc2ccc(c(F)c2F)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511530
PNG
(4-(piperidin-4- ylmethyl)benzenesulfonamide hydroc...)
Show SMILES NS(=O)(=O)c1ccc(CC2CCN(CC2)C(=O)c2cc(OCC3CCOCC3)nc(c2)C2CC2)cc1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511551
PNG
(US11059794, Example 6.13 | tert-butyl 4-(2-fluoro-...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CC2)S(=O)c2ccc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM477062
PNG
(US10882857, Example 4 | US11673888, Example 4 | [3...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2nc(oc2C1)C(=O)N1CCc2[nH]nnc2C1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N8O5/c1-23(2,3)21(37)30-14-6-12(24(25,26)27)7-28-17(14)11-39-22(38)35-9-16-18(10-35)40-19(29-16)20(36)34-5-4-13-15(8-34)32-33-31-13/h6-7H,4-5,8-11H2,1-3H3,(H,30,37)(H,31,32,33)
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2NV9P52
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511579
PNG
(US11059794, Example 6.39 | tert-butyl 4-(3-fluoro-...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CC2)Sc2ncc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


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

US Patent


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


US Patent US10800786 (2020)


BindingDB Entry DOI: 10.7270/Q2RN3BZT
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM467346
PNG
(US10800786, Example 5.00)
Show SMILES O=C(N1CC2=C(CN(Cc3ccc4[nH]c(=O)oc4c3)C2)C1)c1cc(OCC2CCOCC2)nc(c1)C1CC1 |t:4|
Show InChI InChI=1S/C29H32N4O5/c34-28(21-10-25(20-2-3-20)30-27(11-21)37-17-18-5-7-36-8-6-18)33-15-22-13-32(14-23(22)16-33)12-19-1-4-24-26(9-19)38-29(35)31-24/h1,4,9-11,18,20H,2-3,5-8,12-17H2,(H,31,35)
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Hoffman-La Roche Inc.

US Patent


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


US Patent US10800786 (2020)


BindingDB Entry DOI: 10.7270/Q2RN3BZT
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442707
PNG
(US10647719, Example 1.18 | [6-chloro-3-(2,2-)
Show SMILES CC(C)(C)C(=O)Nc1ccc(Cl)nc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cc1F)S(N)(=O)=O |c:21|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511567
PNG
(US11059794, Example 6.27 | tert-butyl 4-(2,3-diflu...)
Show SMILES NS(=O)(=O)c1ccc(c(F)c1F)S(=O)(=O)C1CCN(CC1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477058
PNG
(US10882857, Example 2.06 | US11673888, Example 2.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2nc(oc2C1)C(=O)N1CCC(CC1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H29F3N6O7S/c1-23(2,3)21(35)31-15-8-13(24(25,26)27)9-29-17(15)12-39-22(36)33-10-16-18(11-33)40-19(30-16)20(34)32-6-4-14(5-7-32)41(28,37)38/h8-9,14H,4-7,10-12H2,1-3H3,(H,31,35)(H2,28,37,38)
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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 US10882857 (2021)


BindingDB Entry DOI: 10.7270/Q2SQ93GX
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477062
PNG
(US10882857, Example 4 | US11673888, Example 4 | [3...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2nc(oc2C1)C(=O)N1CCc2[nH]nnc2C1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N8O5/c1-23(2,3)21(37)30-14-6-12(24(25,26)27)7-28-17(14)11-39-22(38)35-9-16-18(10-35)40-19(29-16)20(36)34-5-4-13-15(8-34)32-33-31-13/h6-7H,4-5,8-11H2,1-3H3,(H,30,37)(H,31,32,33)
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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 US10882857 (2021)


BindingDB Entry DOI: 10.7270/Q2SQ93GX
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477064
PNG
(US10882857, Example 4.02 | US11673888, Example 4.0...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2cc(sc2C1)C(=O)N1CCC(CC1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C25H30F3N5O6S2/c1-24(2,3)22(35)31-17-9-15(25(26,27)28)10-30-18(17)13-39-23(36)33-11-14-8-19(40-20(14)12-33)21(34)32-6-4-16(5-7-32)41(29,37)38/h8-10,16H,4-7,11-13H2,1-3H3,(H,31,35)(H2,29,37,38)
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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 US10882857 (2021)


BindingDB Entry DOI: 10.7270/Q2SQ93GX
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511581
PNG
(US11059794, Example 6.41 | tert-butyl 4-(2-fluoro-...)
Show SMILES Cc1nnn(Cc2cc(OC(F)F)ccc2CCC(=O)N2CCC(CC2)S(=O)(=O)c2ccc(cc2F)S(N)(=O)=O)n1
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Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442737
PNG
(4-[5-[2-cyclopyropyl-6-[(1- | US10647719, Example ...)
Show SMILES NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C3)C(=O)c3cc(OCC4CCOCC4)nc(c3)C3CC3)C2)c(F)c1F |t:12|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442717
PNG
(BDBM442732 | US10647719, Example 1.28 | [3-(2,2-di...)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1CCC2=C(CCN(C2)C(=O)c2ccc(cc2F)S(N)(=O)=O)C1)C(F)(F)F |t:21|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM511550
PNG
(US11059794, Example 6.12 | tert-butyl 3-(2-fluoro-...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC(C2)S(=O)(=O)c2ccc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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 ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM511520
PNG
(US11059794, Example 2.00 | US11059794, Example 2.0...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCN(Cc3ccc(c(F)c3)S(N)(=O)=O)CC2)C(F)(F)F)n1
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TBA

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 ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM511540
PNG
(US11059794, Example 6.02 | tert-butyl 4-(2,3-diflu...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CC2)S(=O)(=O)c2ccc(c(F)c2F)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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 ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442718
PNG
(US10647719, Example 2.00)
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 |c:23|
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
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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442725
PNG
(4-[2-[2-[4-cyano-2-[(5-methyl- | US10647719, Examp...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ccc(cc2F)S(N)(=O)=O)C#N)n1 |c:19|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM464378
PNG
(US10787459, Example 1.00 | US10787459, Example 1.0...)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@@]3(F)C2)C(=O)c2ccc3[nH]nnc3c2)cc1 |r|
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Hoffmann-La Roche Inc.

US Patent


Assay Description
Assay working solutions were made as follows: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;...


US Patent US10787459 (2020)


BindingDB Entry DOI: 10.7270/Q27084GR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM442738
PNG
(US10647719, Example 2.04 | [5-chloro-3-[(5-methylt...)
Show SMILES Cc1nnn(Cc2cc(Cl)cnc2COC(=O)N2CC3=C(C2)CN(C3)C(=O)c2ccc(cc2F)S(N)(=O)=O)n1 |c:20|
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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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511525
PNG
(2-fluoro-4-sulfamoylbenzoic acid (CAS-RN 714968-42...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCN(CC2)C(=O)c2ccc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
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Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511523
PNG
(US11059794, Example 3.00)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCN(CC2)C(=O)c2ccc(c(F)c2)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477060
PNG
(US10882857, Example 3.01 | US11673888, Example 3.0...)
Show SMILES NS(=O)(=O)C1CCN(CC1)C(=O)c1nc2CN(Cc2s1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C26H33N5O6S2/c27-39(34,35)19-3-7-30(8-4-19)26(33)24-29-21-13-31(14-22(21)38-24)25(32)18-11-20(17-1-2-17)28-23(12-18)37-15-16-5-9-36-10-6-16/h11-12,16-17,19H,1-10,13-15H2,(H2,27,34,35)
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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 US10882857 (2021)


BindingDB Entry DOI: 10.7270/Q2SQ93GX
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477049
PNG
(US10882857, Example 1.01 | US11673888, Example 1.0...)
Show SMILES O=C(N1Cc2nc(oc2C1)C(=O)N1CCc2[nH]nnc2C1)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C26H29N7O5/c34-25(17-9-19(16-1-2-16)27-23(10-17)37-14-15-4-7-36-8-5-15)33-12-21-22(13-33)38-24(28-21)26(35)32-6-3-18-20(11-32)30-31-29-18/h9-10,15-16H,1-8,11-14H2,(H,29,30,31)
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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 US10882857 (2021)


BindingDB Entry DOI: 10.7270/Q2SQ93GX
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477042
PNG
(US10882857, Example 1 | US11673888, Example 1 | [2...)
Show SMILES O=C(N1CCc2[nH]nnc2C1)c1ccc2CN(CCc2c1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C30H34N6O4/c37-29(36-10-6-25-27(17-36)33-34-32-25)22-3-4-23-16-35(9-5-21(23)13-22)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h3-4,13-15,19-20H,1-2,5-12,16-18H2,(H,32,33,34)
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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 US10882857 (2021)


BindingDB Entry DOI: 10.7270/Q2SQ93GX
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM477060
PNG
(US10882857, Example 3.01 | US11673888, Example 3.0...)
Show SMILES NS(=O)(=O)C1CCN(CC1)C(=O)c1nc2CN(Cc2s1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C26H33N5O6S2/c27-39(34,35)19-3-7-30(8-4-19)26(33)24-29-21-13-31(14-22(21)38-24)25(32)18-11-20(17-1-2-17)28-23(12-18)37-15-16-5-9-36-10-6-16/h11-12,16-17,19H,1-10,13-15H2,(H2,27,34,35)
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2NV9P52
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM477049
PNG
(US10882857, Example 1.01 | US11673888, Example 1.0...)
Show SMILES O=C(N1Cc2nc(oc2C1)C(=O)N1CCc2[nH]nnc2C1)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C26H29N7O5/c34-25(17-9-19(16-1-2-16)27-23(10-17)37-14-15-4-7-36-8-5-15)33-12-21-22(13-33)38-24(28-21)26(35)32-6-3-18-20(11-32)30-31-29-18/h9-10,15-16H,1-8,11-14H2,(H,29,30,31)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2NV9P52
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM477042
PNG
(US10882857, Example 1 | US11673888, Example 1 | [2...)
Show SMILES O=C(N1CCc2[nH]nnc2C1)c1ccc2CN(CCc2c1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C30H34N6O4/c37-29(36-10-6-25-27(17-36)33-34-32-25)22-3-4-23-16-35(9-5-21(23)13-22)30(38)24-14-26(20-1-2-20)31-28(15-24)40-18-19-7-11-39-12-8-19/h3-4,13-15,19-20H,1-2,5-12,16-18H2,(H,32,33,34)
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2NV9P52
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511559
PNG
(US11059794, Example 6.19 | tert-butyl 4-(2-fluoro-...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCN(CC2)S(=O)(=O)c2ccc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511557
PNG
(US11059794, Example 6.17 | tert-butyl 4-[2-(2-fluo...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCC(CCS(=O)(=O)c3ccc(cc3F)S(N)(=O)=O)CC2)C(F)(F)F)n1
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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511548
PNG
(US11059794, Example 6.10 | tert-butyl 3-(2-fluoro-...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CC(C2)Sc2ccc(cc2F)S(N)(=O)=O)C(F)(F)F)n1
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Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM511520
PNG
(US11059794, Example 2.00 | US11059794, Example 2.0...)
Show SMILES Cc1nnn(Cc2cc(ccc2CCC(=O)N2CCN(Cc3ccc(c(F)c3)S(N)(=O)=O)CC2)C(F)(F)F)n1
PDB

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TBA

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


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5K51
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))
BDBM442711
PNG
(US10647719, Example 1.22 | [6-chloro-3-(2,2-)
Show SMILES CC(C)(C)C(=O)Nc1ccc(Cl)nc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(c(F)c1F)S(N)(=O)=O |c:21|
UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q2V98C4V
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Ligand-Target Pair
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