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Patent code US10882857

Compile Data Set for Download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477062
PNG
(US10882857, Example 4 | [3-(2,2-Dimethylpropanoyla...)
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)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477058
PNG
(US10882857, Example 2.06)
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)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477064
PNG
(US10882857, Example 4.02 | [3-(2,2-Dimethylpropano...)
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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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477042
PNG
(US10882857, Example 1 | [2-[2-Cyclopropyl-6-(oxan-...)
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)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477049
PNG
(US10882857, Example 1.01)
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)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477060
PNG
(US10882857, Example 3.01)
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)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477057
PNG
(US10882857, Example 2.05)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2ccc(cc2C1)C(=O)N1CCc2onc(O)c2C1)C(F)(F)F
Show InChI InChI=1S/C28H28F3N5O6/c1-27(2,3)25(39)33-20-9-18(28(29,30)31)10-32-21(20)14-41-26(40)36-11-16-5-4-15(8-17(16)12-36)24(38)35-7-6-22-19(13-35)23(37)34-42-22/h4-5,8-10H,6-7,11-14H2,1-3H3,(H,33,39)(H,34,37)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477059
PNG
(US10882857, Example 3 | [2-Cyclopropyl-6-(oxan-4-y...)
Show SMILES Oc1noc2CN(CCc12)C(=O)c1nc2CN(Cc2o1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C27H29N5O7/c33-24-18-3-6-31(12-21(18)39-30-24)27(35)25-29-20-11-32(13-22(20)38-25)26(34)17-9-19(16-1-2-16)28-23(10-17)37-14-15-4-7-36-8-5-15/h9-10,15-16H,1-8,11-14H2,(H,30,33)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477051
PNG
(US10882857, Example 1.03)
Show SMILES O=C(N1CCc2[nH]nnc2C1)c1nc2CCN(Cc2s1)C(=O)c1cnc(OCC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C27H31N7O4S/c35-26(18-11-19(17-1-2-17)24(28-12-18)38-15-16-5-9-37-10-6-16)34-8-4-21-23(14-34)39-25(29-21)27(36)33-7-3-20-22(13-33)31-32-30-20/h11-12,16-17H,1-10,13-15H2,(H,30,31,32)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477054
PNG
(US10882857, Example 2.02)
Show SMILES Oc1noc2CCN(Cc12)C(=O)c1ccc2CN(Cc2c1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C30H32N4O6/c35-28-24-16-33(8-5-26(24)40-32-28)29(36)20-3-4-21-14-34(15-23(21)11-20)30(37)22-12-25(19-1-2-19)31-27(13-22)39-17-18-6-9-38-10-7-18/h3-4,11-13,18-19H,1-2,5-10,14-17H2,(H,32,35)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477063
PNG
(US10882857, Example 4.01)
Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1Cc2nc(oc2C1)C(=O)N1CCc2c(O)noc2C1
Show InChI InChI=1S/C26H25ClN6O7/c1-26(2,3)24(36)30-17-7-13(8-28)16(27)6-14(17)12-38-25(37)33-9-18-20(11-33)39-22(29-18)23(35)32-5-4-15-19(10-32)40-31-21(15)34/h6-7H,4-5,9-12H2,1-3H3,(H,30,36)(H,31,34)
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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)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477061
PNG
(US10882857, Example 3.02)
Show SMILES NS(=O)(=O)C1CCN(CC1)C(=O)c1cc2CN(Cc2s1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C27H34N4O6S2/c28-39(34,35)21-3-7-30(8-4-21)27(33)23-12-20-14-31(15-24(20)38-23)26(32)19-11-22(18-1-2-18)29-25(13-19)37-16-17-5-9-36-10-6-17/h11-13,17-18,21H,1-10,14-16H2,(H2,28,34,35)
PDB

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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477055
PNG
(US10882857, Example 2.03)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2ccc(cc2C1)C(=O)N1CCC(CC1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C27H32F3N5O6S/c1-26(2,3)24(37)33-21-11-19(27(28,29)30)12-32-22(21)15-41-25(38)35-13-17-5-4-16(10-18(17)14-35)23(36)34-8-6-20(7-9-34)42(31,39)40/h4-5,10-12,20H,6-9,13-15H2,1-3H3,(H,33,37)(H2,31,39,40)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477056
PNG
(US10882857, Example 2.04)
Show SMILES CC(C)(C)C(=O)Nc1cc(cnc1COC(=O)N1Cc2ccc(cc2C1)C(=O)N1CCc2c(O)noc2C1)C(F)(F)F
Show InChI InChI=1S/C28H28F3N5O6/c1-27(2,3)25(39)33-20-9-18(28(29,30)31)10-32-21(20)14-41-26(40)36-11-16-5-4-15(8-17(16)12-36)24(38)35-7-6-19-22(13-35)42-34-23(19)37/h4-5,8-10H,6-7,11-14H2,1-3H3,(H,33,39)(H,34,37)
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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)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477050
PNG
(US10882857, Example 1.02)
Show SMILES O=C(N1Cc2ccc(cc2C1)C(=O)N1CCc2[nH]nnc2C1)c1cnc(OCC2CCOCC2)c(c1)C1CC1
Show InChI InChI=1S/C29H32N6O4/c36-28(34-8-5-25-26(16-34)32-33-31-25)20-3-4-21-14-35(15-23(21)11-20)29(37)22-12-24(19-1-2-19)27(30-13-22)39-17-18-6-9-38-10-7-18/h3-4,11-13,18-19H,1-2,5-10,14-17H2,(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)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477053
PNG
(US10882857, Example 2.01)
Show SMILES NS(=O)(=O)C1CCN(CC1)C(=O)c1ccc2CN(Cc2c1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C29H36N4O6S/c30-40(36,37)25-5-9-32(10-6-25)28(34)21-3-4-22-16-33(17-24(22)13-21)29(35)23-14-26(20-1-2-20)31-27(15-23)39-18-19-7-11-38-12-8-19/h3-4,13-15,19-20,25H,1-2,5-12,16-18H2,(H2,30,36,37)
PDB

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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM477052
PNG
(US10882857, Example 2 | [2-[2-Cyclopropyl-6-(oxan-...)
Show SMILES Oc1noc2CN(CCc12)C(=O)c1ccc2CN(Cc2c1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Show InChI InChI=1S/C30H32N4O6/c35-28-24-5-8-33(16-26(24)40-32-28)29(36)20-3-4-21-14-34(15-23(21)11-20)30(37)22-12-25(19-1-2-19)31-27(13-22)39-17-18-6-9-38-10-7-18/h3-4,11-13,18-19H,1-2,5-10,14-17H2,(H,32,35)
PDB

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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10882857 (2021)

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