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Compile Data Set for Download or QSAR

Found 871 hits with Last Name = 'prunotto' and Initial = 'm'   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258574
PNG
(US9493486, 12.36)
Show SMILES Fc1cc(ccc1COC(=O)N1CCC2(CN(C2)C(=O)C2CCc3[nH]nnc3C2)CC1)C(F)(F)F
Show InChI InChI=1/C23H25F4N5O3/c24-17-10-16(23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
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n/an/a 1n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258590
PNG
(US9493486, 15B)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)[C@@H]2CCc3[nH]nnc3C2)CC1 |r|
Show InChI InChI=1/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)/t14-/s2
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n/an/a 1n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258575
PNG
(US9493486, 12.37)
Show SMILES Cc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)C2CCc3[nH]nnc3C2)CC1
Show InChI InChI=1/C24H28F3N5O4/c1-15-10-18(36-24(25,26)27)4-2-17(15)12-35-22(34)31-8-6-23(7-9-31)13-32(14-23)21(33)16-3-5-19-20(11-16)29-30-28-19/h2,4,10,16H,3,5-9,11-14H2,1H3,(H,28,29,30)
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n/an/a 1n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258585
PNG
(US9493486, 13.01)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)N2CCc3[nH]nnc3C2)CC1
Show InChI InChI=1S/C22H24F4N6O4/c23-16-9-15(36-22(24,25)26)2-1-14(16)11-35-20(34)30-7-4-21(5-8-30)12-32(13-21)19(33)31-6-3-17-18(10-31)28-29-27-17/h1-2,9H,3-8,10-13H2,(H,27,28,29)
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n/an/a 1n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258580
PNG
(US9493486, 12.42)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)C2CCc3[nH]nnc3C2)CC1
Show InChI InChI=1/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
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n/an/a 1n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258581
PNG
(US9493486, 12.43)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)C3CCc4[nH]nnc4C3)CC2)cc1
Show InChI InChI=1/C23H26F3N5O4/c24-23(25,26)35-17-4-1-15(2-5-17)12-34-21(33)30-9-7-22(8-10-30)13-31(14-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-2,4-5,16H,3,6-14H2,(H,27,28,29)
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n/an/a 1n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258501
PNG
(US9493486, 1.23)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CC2(C1)CCN(CC2)C(=O)OCc1ccc(OC(F)(F)F)cc1F
Show InChI InChI=1S/C23H23F4N3O6S/c24-19-11-17(36-23(25,26)27)4-1-16(19)12-35-21(32)29-9-7-22(8-10-29)13-30(14-22)20(31)15-2-5-18(6-3-15)37(28,33)34/h1-6,11H,7-10,12-14H2,(H2,28,33,34)
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n/an/a 1n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258579
PNG
(US9493486, 12.41)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CC2(C1)CCN(CC2)C(=O)C1CCc2[nH]nnc2C1
Show InChI InChI=1/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)32-12-22(13-32)5-7-31(8-6-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
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n/an/a 2n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258576
PNG
(US9493486, 12.38)
Show SMILES Fc1cc(OCC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)C2CCc3nn[nH]c3C2)CC1
Show InChI InChI=1/C24H27F4N5O4/c25-18-10-17(37-14-24(26,27)28)3-1-16(18)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)15-2-4-19-20(9-15)30-31-29-19/h1,3,10,15H,2,4-9,11-14H2,(H,29,30,31)
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n/an/a 2.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258578
PNG
(US9493486, 12.40)
Show SMILES Fc1cc(COC(=O)N2CCC3(CN(C3)C(=O)C3CCc4nn[nH]c4C3)CC2)ccc1OCC(F)(F)F
Show InChI InChI=1/C24H27F4N5O4/c25-17-9-15(1-4-20(17)37-14-24(26,27)28)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)16-2-3-18-19(10-16)30-31-29-18/h1,4,9,16H,2-3,5-8,10-14H2,(H,29,30,31)
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n/an/a 2.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258584
PNG
(US9493486, 13)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)N3CCc4[nH]nnc4C3)CC2)cc1
Show InChI InChI=1S/C22H25F3N6O4/c23-22(24,25)35-16-3-1-15(2-4-16)12-34-20(33)29-9-6-21(7-10-29)13-31(14-21)19(32)30-8-5-17-18(11-30)27-28-26-17/h1-4H,5-14H2,(H,26,27,28)
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n/an/a 3n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258573
PNG
(US9493486, 12.35)
Show SMILES FC(F)(F)c1ccc(COC(=O)N2CCC3(CN(C3)C(=O)C3CCC4NN=NC4C3)CC2)cc1 |c:27|
Show InChI InChI=1/C23H28F3N5O3/c24-23(25,26)17-4-1-15(2-5-17)12-34-21(33)30-9-7-22(8-10-30)13-31(14-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-2,4-5,16,18-19H,3,6-14H2,(H,27,28)
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n/an/a 4.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258577
PNG
(US9493486, 12.39)
Show SMILES FC(F)(F)COc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)C3CCc4nn[nH]c4C3)CC2)cc1
Show InChI InChI=1/C24H28F3N5O4/c25-24(26,27)15-36-18-4-1-16(2-5-18)12-35-22(34)31-9-7-23(8-10-31)13-32(14-23)21(33)17-3-6-19-20(11-17)29-30-28-19/h1-2,4-5,17H,3,6-15H2,(H,28,29,30)
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n/an/a 5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258510
PNG
(US9493486, 3)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC3(CN(C3)S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O6S/c23-15-7-14(8-16(24)9-15)11-32-21(29)26-5-3-22(4-6-26)12-27(13-22)34(30,31)17-1-2-18-19(10-17)33-20(28)25-18/h1-2,7-10H,3-6,11-13H2,(H,25,28)
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n/an/a 6n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258508
PNG
(BDBM258518 | US9493486, 2.1)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C23H21Cl2N3O5/c24-16-7-14(8-17(25)10-16)11-32-22(31)27-5-3-23(4-6-27)12-28(13-23)20(29)15-1-2-18-19(9-15)33-21(30)26-18/h1-2,7-10H,3-6,11-13H2,(H,26,30)
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n/an/a 7n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258504
PNG
(US9493486, 1.26)
Show SMILES CC(C)c1cc(Cl)ccc1OCC(=O)N1CCC2(CN(C2)C(=O)c2ccc3[nH]nnc3c2)CC1
Show InChI InChI=1S/C25H28ClN5O3/c1-16(2)19-12-18(26)4-6-22(19)34-13-23(32)30-9-7-25(8-10-30)14-31(15-25)24(33)17-3-5-20-21(11-17)28-29-27-20/h3-6,11-12,16H,7-10,13-15H2,1-2H3,(H,27,28,29)
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n/an/a 8n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258582
PNG
(US9493486, 12.44)
Show SMILES FC(F)(F)c1cc(Cl)cc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)c1
Show InChI InChI=1S/C23H21ClF3N5O3/c24-17-8-14(7-16(10-17)23(25,26)27)11-35-21(34)31-5-3-22(4-6-31)12-32(13-22)20(33)15-1-2-18-19(9-15)29-30-28-18/h1-2,7-10H,3-6,11-13H2,(H,28,29,30)
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n/an/a 8n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258591
PNG
(US9493486, 16B)
Show SMILES Fc1cc(ccc1COC(=O)N1CCC2(CN(C2)C(=O)[C@@H]2CCc3[nH]nnc3C2)CC1)C(F)(F)F |r|
Show InChI InChI=1/C23H25F4N5O3/c24-17-10-16(23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)/t14-/s2
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n/an/a 9n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258572
PNG
(US9493486, 12.34)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CC3(C2)CCN(CC3)C(=O)C2CCc3[nH]nnc3C2)cc1
Show InChI InChI=1/C23H26F3N5O4/c24-23(25,26)35-17-4-1-15(2-5-17)12-34-21(33)31-13-22(14-31)7-9-30(10-8-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-2,4-5,16H,3,6-14H2,(H,27,28,29)
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n/an/a 10n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258502
PNG
(US9493486, 1.24)
Show SMILES FC(F)(F)Oc1ccc(CCC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)cc1
Show InChI InChI=1S/C24H24F3N5O3/c25-24(26,27)35-18-5-1-16(2-6-18)3-8-21(33)31-11-9-23(10-12-31)14-32(15-23)22(34)17-4-7-19-20(13-17)29-30-28-19/h1-2,4-7,13H,3,8-12,14-15H2,(H,28,29,30)
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n/an/a 12n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258571
PNG
(US9493486, 12.33)
Show SMILES Fc1cc(COC(=O)N2CC3(C2)CCN(CC3)C(=O)C2CCc3[nH]nnc3C2)ccc1OC(F)(F)F
Show InChI InChI=1/C23H25F4N5O4/c24-16-9-14(1-4-19(16)36-23(25,26)27)11-35-21(34)32-12-22(13-32)5-7-31(8-6-22)20(33)15-2-3-17-18(10-15)29-30-28-17/h1,4,9,15H,2-3,5-8,10-13H2,(H,28,29,30)
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n/an/a 13n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258509
PNG
(US9493486, 2.2)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CC3(C2)CCN(CC3)C(=O)c2ccc3[nH]c(=O)oc3c2)c1
Show InChI InChI=1S/C23H21Cl2N3O5/c24-16-7-14(8-17(25)10-16)11-32-22(31)28-12-23(13-28)3-5-27(6-4-23)20(29)15-1-2-18-19(9-15)33-21(30)26-18/h1-2,7-10H,3-6,11-13H2,(H,26,30)
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n/an/a 13.7n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258479
PNG
(US9493486, 1)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N5O3/c23-16-7-14(8-17(24)10-16)11-32-21(31)28-5-3-22(4-6-28)12-29(13-22)20(30)15-1-2-18-19(9-15)26-27-25-18/h1-2,7-10H,3-6,11-13H2,(H,25,26,27)
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n/an/a 15n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258500
PNG
(US9493486, 1.22)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CC2(C1)CCN(CC2)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H24F3N3O6S/c24-23(25,26)35-18-5-1-16(2-6-18)13-34-21(31)28-11-9-22(10-12-28)14-29(15-22)20(30)17-3-7-19(8-4-17)36(27,32)33/h1-8H,9-15H2,(H2,27,32,33)
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n/an/a 15n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258588
PNG
(US9493486, 15A)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)[C@H]2CCc3[nH]nnc3C2)CC1 |r|
Show InChI InChI=1/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)/t14-/s2
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n/an/a 16n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258542
PNG
(US9493486, 12.04)
Show SMILES Clc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)c(Cl)c1
Show InChI InChI=1S/C22H21Cl2N5O3/c23-16-3-1-15(17(24)10-16)11-32-21(31)28-7-5-22(6-8-28)12-29(13-22)20(30)14-2-4-18-19(9-14)26-27-25-18/h1-4,9-10H,5-8,11-13H2,(H,25,26,27)
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n/an/a 17n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258514
PNG
(US9493486, 3.4)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CC3(CC(C3)NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1
Show InChI InChI=1S/C21H19Cl2N3O6S/c22-13-3-12(4-14(23)5-13)9-31-20(28)26-10-21(11-26)7-15(8-21)25-33(29,30)16-1-2-17-18(6-16)32-19(27)24-17/h1-6,15,25H,7-11H2,(H,24,27)
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n/an/a 19.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258515
PNG
(US9493486, 3.5)
Show SMILES Clc1cc(Cl)cc(COC(=O)NC2CC3(C2)CN(C3)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
Show InChI InChI=1S/C21H19Cl2N3O6S/c22-13-3-12(4-14(23)5-13)9-31-19(27)24-15-7-21(8-15)10-26(11-21)33(29,30)16-1-2-17-18(6-16)32-20(28)25-17/h1-6,15H,7-11H2,(H,24,27)(H,25,28)
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n/an/a 20n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258555
PNG
(US9493486, 12.17)
Show SMILES Clc1cc(Cl)c(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)c(Cl)c1
Show InChI InChI=1S/C22H20Cl3N5O3/c23-14-8-16(24)15(17(25)9-14)10-33-21(32)29-5-3-22(4-6-29)11-30(12-22)20(31)13-1-2-18-19(7-13)27-28-26-18/h1-2,7-9H,3-6,10-12H2,(H,26,27,28)
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n/an/a 20.3n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258569
PNG
(US9493486, 12.31)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(COC(=O)N2CCC3(CN(C3)S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C23H24ClN3O8S2/c1-36(30,31)18-9-15(8-16(24)10-18)12-34-22(29)26-6-4-23(5-7-26)13-27(14-23)37(32,33)17-2-3-19-20(11-17)35-21(28)25-19/h2-3,8-11H,4-7,12-14H2,1H3,(H,25,28)
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n/an/a 22n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258525
PNG
(US9493486, 6.4)
Show SMILES Clc1cc(Cl)cc(\C=C\C(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C24H21Cl2N3O4/c25-17-9-15(10-18(26)12-17)1-4-21(30)28-7-5-24(6-8-28)13-29(14-24)22(31)16-2-3-19-20(11-16)33-23(32)27-19/h1-4,9-12H,5-8,13-14H2,(H,27,32)/b4-1+
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n/an/a 22n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258586
PNG
(US9493486, 14)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)NCc3c[nH]nn3)CC2)cc1
Show InChI InChI=1S/C20H23F3N6O4/c21-20(22,23)33-16-3-1-14(2-4-16)11-32-18(31)28-7-5-19(6-8-28)12-29(13-19)17(30)24-9-15-10-25-27-26-15/h1-4,10H,5-9,11-13H2,(H,24,30)(H,25,26,27)
PDB

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n/an/a 23n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258521
PNG
(US9493486, 6)
Show SMILES Clc1cc(Cl)cc(\C=C\C(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)c1
Show InChI InChI=1S/C23H21Cl2N5O2/c24-17-9-15(10-18(25)12-17)1-4-21(31)29-7-5-23(6-8-29)13-30(14-23)22(32)16-2-3-19-20(11-16)27-28-26-19/h1-4,9-12H,5-8,13-14H2,(H,26,27,28)/b4-1+
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n/an/a 26n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258507
PNG
(US9493486, 2)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1
Show InChI InChI=1S/C22H19Cl2N3O5/c23-15-5-13(6-16(24)8-15)9-31-21(30)26-4-3-22(10-26)11-27(12-22)19(28)14-1-2-17-18(7-14)32-20(29)25-17/h1-2,5-8H,3-4,9-12H2,(H,25,29)
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n/an/a 26n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258520
PNG
(US9493486, 5.2)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CC3(CC(C3)NC(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1
Show InChI InChI=1S/C22H19Cl2N3O5/c23-14-3-12(4-15(24)6-14)9-31-21(30)27-10-22(11-27)7-16(8-22)25-19(28)13-1-2-17-18(5-13)32-20(29)26-17/h1-6,16H,7-11H2,(H,25,28)(H,26,29)
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n/an/a 26.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258553
PNG
(US9493486, 12.15)
Show SMILES FC(F)(F)c1ccc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)cc1
Show InChI InChI=1S/C23H22F3N5O3/c24-23(25,26)17-4-1-15(2-5-17)12-34-21(33)30-9-7-22(8-10-30)13-31(14-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-6,11H,7-10,12-14H2,(H,27,28,29)
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n/an/a 35n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258491
PNG
(US9493486, 1.12)
Show SMILES Clc1cc(Cl)cc(COC(=O)NC2CC3(C2)CN(C3)C(=O)c2ccc3[nH]nnc3c2)c1
Show InChI InChI=1S/C21H19Cl2N5O3/c22-14-3-12(4-15(23)6-14)9-31-20(30)24-16-7-21(8-16)10-28(11-21)19(29)13-1-2-17-18(5-13)26-27-25-17/h1-6,16H,7-11H2,(H,24,30)(H,25,26,27)
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n/an/a 35n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258508
PNG
(BDBM258518 | US9493486, 2.1)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C23H21Cl2N3O5/c24-16-7-14(8-17(25)10-16)11-32-22(31)27-5-3-23(4-6-27)12-28(13-23)20(29)15-1-2-18-19(9-15)33-21(30)26-18/h1-2,7-10H,3-6,11-13H2,(H,26,30)
PDB

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n/an/a 38n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258583
PNG
(US9493486, 12.45)
Show SMILES CS(=O)(=O)c1cc(COC(=O)N2CCC3(CN(C3)S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H24F3N3O8S2/c1-39(33,34)18-9-15(8-16(10-18)24(25,26)27)12-37-22(32)29-6-4-23(5-7-29)13-30(14-23)40(35,36)17-2-3-19-20(11-17)38-21(31)28-19/h2-3,8-11H,4-7,12-14H2,1H3,(H,28,31)
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n/an/a 39n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258497
PNG
(US9493486, 1.19)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC3(C2)CCN(CC3)C(=O)c2ccc3[nH]nnc3c2)c1
Show InChI InChI=1S/C23H23Cl2N5O3/c24-17-9-15(10-18(25)12-17)13-33-22(32)30-8-5-23(14-30)3-6-29(7-4-23)21(31)16-1-2-19-20(11-16)27-28-26-19/h1-2,9-12H,3-8,13-14H2,(H,26,27,28)
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n/an/a 39.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258505
PNG
(US9493486, 1.27)
Show SMILES CC(C)c1cc(Cl)ccc1OCC(=O)N1CCC2(CN(C2)C(=O)C2CCc3[nH]nnc3C2)CC1
Show InChI InChI=1/C25H32ClN5O3/c1-16(2)19-12-18(26)4-6-22(19)34-13-23(32)30-9-7-25(8-10-30)14-31(15-25)24(33)17-3-5-20-21(11-17)28-29-27-20/h4,6,12,16-17H,3,5,7-11,13-15H2,1-2H3,(H,27,28,29)
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n/an/a 41n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258587
PNG
(US9493486, 14.01)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)NCc2c[nH]nn2)CC1
Show InChI InChI=1S/C20H22F4N6O4/c21-16-7-15(34-20(22,23)24)2-1-13(16)10-33-18(32)29-5-3-19(4-6-29)11-30(12-19)17(31)25-8-14-9-26-28-27-14/h1-2,7,9H,3-6,8,10-12H2,(H,25,31)(H,26,27,28)
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n/an/a 41.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258532
PNG
(US9493486, 7)
Show SMILES Clc1cc(Cl)cc(c1)-c1nnc(o1)N1CCC2(CN(C2)C(=O)c2ccc3[nH]nnc3c2)CC1
Show InChI InChI=1S/C22H19Cl2N7O2/c23-15-7-14(8-16(24)10-15)19-27-28-21(33-19)30-5-3-22(4-6-30)11-31(12-22)20(32)13-1-2-17-18(9-13)26-29-25-17/h1-2,7-10H,3-6,11-12H2,(H,25,26,29)
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n/an/a 43n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258570
PNG
(US9493486, 12.32)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC3(CC(C3)C(=O)NCc3cnn[nH]3)CC2)c1
Show InChI InChI=1S/C20H23Cl2N5O3/c21-15-5-13(6-16(22)7-15)12-30-19(29)27-3-1-20(2-4-27)8-14(9-20)18(28)23-10-17-11-24-26-25-17/h5-7,11,14H,1-4,8-10,12H2,(H,23,28)(H,24,25,26)
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n/an/a 44n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258540
PNG
(US9493486, 12.02)
Show SMILES Clc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)cc1Cl
Show InChI InChI=1S/C22H21Cl2N5O3/c23-16-3-1-14(9-17(16)24)11-32-21(31)28-7-5-22(6-8-28)12-29(13-22)20(30)15-2-4-18-19(10-15)26-27-25-18/h1-4,9-10H,5-8,11-13H2,(H,25,26,27)
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n/an/a 44n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258488
PNG
(US9493486, 1.09)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]nnc4c3)CC2)c1
Show InChI InChI=1S/C23H24ClN5O5S/c1-35(32,33)18-9-15(8-17(24)11-18)12-34-22(31)28-6-4-23(5-7-28)13-29(14-23)21(30)16-2-3-19-20(10-16)26-27-25-19/h2-3,8-11H,4-7,12-14H2,1H3,(H,25,26,27)
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n/an/a 50.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258564
PNG
(US9493486, 12.26)
Show SMILES CS(=O)(=O)c1cc(COC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C25H24F3N3O7S/c1-39(35,36)18-9-15(8-17(11-18)25(26,27)28)12-37-23(34)30-6-4-24(5-7-30)13-31(14-24)21(32)16-2-3-19-20(10-16)38-22(33)29-19/h2-3,8-11H,4-7,12-14H2,1H3,(H,29,33)
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n/an/a 53n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258556
PNG
(US9493486, 12.18)
Show SMILES FC(F)(F)Oc1cc(Cl)cc(COC(=O)N2CC3(CC(C3)NC(=O)c3ccc4[nH]nnc4c3)C2)c1
Show InChI InChI=1S/C22H19ClF3N5O4/c23-14-3-12(4-16(6-14)35-22(24,25)26)9-34-20(33)31-10-21(11-31)7-15(8-21)27-19(32)13-1-2-17-18(5-13)29-30-28-17/h1-6,15H,7-11H2,(H,27,32)(H,28,29,30)
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n/an/a 53.5n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258513
PNG
(US9493486, 3.3)
Show SMILES Clc1cc(Cl)cc(CCC(=O)N2CC3(CC(C3)NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1
Show InChI InChI=1S/C22H21Cl2N3O5S/c23-14-5-13(6-15(24)7-14)1-4-20(28)27-11-22(12-27)9-16(10-22)26-33(30,31)17-2-3-18-19(8-17)32-21(29)25-18/h2-3,5-8,16,26H,1,4,9-12H2,(H,25,29)
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n/an/a 59n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM258519
PNG
(US9493486, 5.1)
Show SMILES Clc1cc(Cl)cc(CCC(=O)N2CCC3(CN(C3)C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C24H23Cl2N3O4/c25-17-9-15(10-18(26)12-17)1-4-21(30)28-7-5-24(6-8-28)13-29(14-24)22(31)16-2-3-19-20(11-16)33-23(32)27-19/h2-3,9-12H,1,4-8,13-14H2,(H,27,32)
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n/an/a 61n/an/an/an/a8.030



Hoffmann-La Roches 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 US9493486 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1R1K
More data for this
Ligand-Target Pair
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