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Compile Data Set for Download or QSAR

Found 214 hits with Last Name = 'furminger' and Initial = 'v'   
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
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191945
PNG
(CHEMBL3904768)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCc1ccc(F)c(F)c1
Show InChI InChI=1S/C26H19F3N6O2/c1-34-22(6-8-32-34)16-7-9-35-23(14-30-24(35)12-16)26(37)33-21-11-17(3-5-19(21)28)25(36)31-13-15-2-4-18(27)20(29)10-15/h2-12,14H,13H2,1H3,(H,31,36)(H,33,37)
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n/an/a 0.0900n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191977
PNG
(CHEMBL3983564)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2cc[nH]n2)c1
Show InChI InChI=1S/C30H29FN8O2/c1-37-12-14-38(15-13-37)26-5-3-2-4-22(26)18-33-29(40)21-6-7-23(31)25(16-21)35-30(41)27-19-32-28-17-20(9-11-39(27)28)24-8-10-34-36-24/h2-11,16-17,19H,12-15,18H2,1H3,(H,33,40)(H,34,36)(H,35,41)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191981
PNG
(CHEMBL3979322)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-13-15-39(16-14-37)27-6-4-3-5-23(27)19-34-30(41)22-7-8-24(32)25(17-22)36-31(42)28-20-33-29-18-21(10-12-40(28)29)26-9-11-35-38(26)2/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,34,41)(H,36,42)
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n/an/a 0.180n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191973
PNG
(CHEMBL3940697)
Show SMILES Cn1cc(cn1)-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H30FN7O2/c1-27(2)8-4-10-34(27)12-9-29-25(36)19-5-6-21(28)22(13-19)32-26(37)23-16-30-24-14-18(7-11-35(23)24)20-15-31-33(3)17-20/h5-7,11,13-17H,4,8-10,12H2,1-3H3,(H,29,36)(H,32,37)
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n/an/a 0.190n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191978
PNG
(CHEMBL3915941)
Show SMILES Cc1ncc(cc1NC(=O)c1cnn2cc(ccc12)-c1cnn(C)c1)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H32N8O2/c1-18-23(12-20(13-29-18)25(36)28-9-11-34-10-5-8-27(34,2)3)32-26(37)22-15-31-35-17-19(6-7-24(22)35)21-14-30-33(4)16-21/h6-7,12-17H,5,8-11H2,1-4H3,(H,28,36)(H,32,37)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191974
PNG
(CHEMBL3913766)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2cnn(C)c2)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-11-13-39(14-12-37)27-6-4-3-5-23(27)17-34-30(41)22-7-8-25(32)26(15-22)36-31(42)28-19-33-29-16-21(9-10-40(28)29)24-18-35-38(2)20-24/h3-10,15-16,18-20H,11-14,17H2,1-2H3,(H,34,41)(H,36,42)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191975
PNG
(CHEMBL3975580)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCC1CCC(C)(C)O1
Show InChI InChI=1S/C26H27FN6O3/c1-26(2)9-6-18(36-26)14-29-24(34)17-4-5-19(27)20(12-17)31-25(35)22-15-28-23-13-16(8-11-33(22)23)21-7-10-30-32(21)3/h4-5,7-8,10-13,15,18H,6,9,14H2,1-3H3,(H,29,34)(H,31,35)
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n/an/a 0.530n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191946
PNG
(CHEMBL3950278)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2cccnc2)c1
Show InChI InChI=1S/C32H30FN7O2/c1-38-13-15-39(16-14-38)28-7-3-2-5-25(28)20-36-31(41)23-8-9-26(33)27(17-23)37-32(42)29-21-35-30-18-22(10-12-40(29)30)24-6-4-11-34-19-24/h2-12,17-19,21H,13-16,20H2,1H3,(H,36,41)(H,37,42)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191980
PNG
(CHEMBL3985689)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1cnc(C)c(NC(=O)c2cnn3cc(ccc23)-c2ccnn2C)c1
Show InChI InChI=1S/C31H33N9O2/c1-21-26(36-31(42)25-19-35-40-20-23(8-9-29(25)40)27-10-11-34-38(27)3)16-24(18-32-21)30(41)33-17-22-6-4-5-7-28(22)39-14-12-37(2)13-15-39/h4-11,16,18-20H,12-15,17H2,1-3H3,(H,33,41)(H,36,42)
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n/an/a 0.960n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) assessed as decrease in choline release

Bioorg Med Chem Lett 28: 2279-2284 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.030
BindingDB Entry DOI: 10.7270/Q2DB84DV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50192005
PNG
(CHEMBL3947262)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnn3cc(ccc23)-c2ccnn2C)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-13-15-39(16-14-37)28-6-4-3-5-22(28)18-33-30(41)21-7-9-25(32)26(17-21)36-31(42)24-19-35-40-20-23(8-10-29(24)40)27-11-12-34-38(27)2/h3-12,17,19-20H,13-16,18H2,1-2H3,(H,33,41)(H,36,42)
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n/an/a 1.20n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191972
PNG
(CHEMBL3895824)
Show SMILES C[C@H]1CCC[C@@H](C)N1CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1 |r|
Show InChI InChI=1S/C28H32FN7O2/c1-18-5-4-6-19(2)35(18)14-12-30-27(37)21-7-8-22(29)23(15-21)33-28(38)25-17-31-26-16-20(10-13-36(25)26)24-9-11-32-34(24)3/h7-11,13,15-19H,4-6,12,14H2,1-3H3,(H,30,37)(H,33,38)/t18-,19+
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50192006
PNG
(CHEMBL3955987)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H30FN7O2/c1-27(2)9-4-12-34(27)14-11-29-25(36)19-5-6-20(28)21(15-19)32-26(37)23-17-30-24-16-18(8-13-35(23)24)22-7-10-31-33(22)3/h5-8,10,13,15-17H,4,9,11-12,14H2,1-3H3,(H,29,36)(H,32,37)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50192007
PNG
(CHEMBL3902237)
Show SMILES CCN(CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1)C(C)(C)C
Show InChI InChI=1S/C27H32FN7O2/c1-6-34(27(2,3)4)14-12-29-25(36)19-7-8-20(28)21(15-19)32-26(37)23-17-30-24-16-18(10-13-35(23)24)22-9-11-31-33(22)5/h7-11,13,15-17H,6,12,14H2,1-5H3,(H,29,36)(H,32,37)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Rattus norvegicus)		BDBM50191973
PNG
(CHEMBL3940697)
Show SMILES Cn1cc(cn1)-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H30FN7O2/c1-27(2)8-4-10-34(27)12-9-29-25(36)19-5-6-21(28)22(13-19)32-26(37)23-16-30-24-14-18(7-11-35(23)24)20-15-31-33(3)17-20/h5-7,11,13-17H,4,8-10,12H2,1-3H3,(H,29,36)(H,32,37)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM323247
PNG
(3,5-Dichlorobenzyl 4-(4-(2-oxo-2,3-dihydrothiazol-...)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]c(=O)s2)c1
Show InChI InChI=1S/C20H23Cl2N3O4S/c21-14-8-13(9-15(22)10-14)12-29-20(28)25-6-4-16(5-7-25)24-18(26)3-1-2-17-11-23-19(27)30-17/h8-11,16H,1-7,12H2,(H,23,27)(H,24,26)
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n/an/a 2n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241106
PNG
(US9409895, 17 | US9630945, 17)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C19H23Cl2N5O3/c20-14-8-13(9-15(21)10-14)12-29-19(28)26-6-4-16(5-7-26)23-18(27)3-1-2-17-11-22-25-24-17/h8-11,16H,1-7,12H2,(H,23,27)(H,22,24,25)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241106
PNG
(US9409895, 17 | US9630945, 17)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C19H23Cl2N5O3/c20-14-8-13(9-15(21)10-14)12-29-19(28)26-6-4-16(5-7-26)23-18(27)3-1-2-17-11-22-25-24-17/h8-11,16H,1-7,12H2,(H,23,27)(H,22,24,25)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Rattus norvegicus)		BDBM50191975
PNG
(CHEMBL3975580)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCC1CCC(C)(C)O1
Show InChI InChI=1S/C26H27FN6O3/c1-26(2)9-6-18(36-26)14-29-24(34)17-4-5-19(27)20(12-17)31-25(35)22-15-28-23-13-16(8-11-33(22)23)21-7-10-30-32(21)3/h4-5,7-8,10-13,15,18H,6,9,14H2,1-3H3,(H,29,34)(H,31,35)
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n/an/a 2.70n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241153
PNG
(US9409895, 63 | US9630945, 63)
Show SMILES FC(F)(F)c1cc(Br)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C20H23BrF3N5O3/c21-15-9-13(8-14(10-15)20(22,23)24)12-32-19(31)29-6-4-16(5-7-29)26-18(30)3-1-2-17-11-25-28-27-17/h8-11,16H,1-7,12H2,(H,26,30)(H,25,27,28)
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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241108
PNG
(US9409895, 19 | US9630945, 19)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCc2c[nH]nn2)c1
Show InChI InChI=1S/C18H21Cl2N5O3/c19-13-7-12(8-14(20)9-13)11-28-18(27)25-5-3-15(4-6-25)22-17(26)2-1-16-10-21-24-23-16/h7-10,15H,1-6,11H2,(H,22,26)(H,21,23,24)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Rattus norvegicus)		BDBM50191945
PNG
(CHEMBL3904768)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCc1ccc(F)c(F)c1
Show InChI InChI=1S/C26H19F3N6O2/c1-34-22(6-8-32-34)16-7-9-35-23(14-30-24(35)12-16)26(37)33-21-11-17(3-5-19(21)28)25(36)31-13-15-2-4-18(27)20(29)10-15/h2-12,14H,13H2,1H3,(H,31,36)(H,33,37)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241153
PNG
(US9409895, 63 | US9630945, 63)
Show SMILES FC(F)(F)c1cc(Br)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C20H23BrF3N5O3/c21-15-9-13(8-14(10-15)20(22,23)24)12-32-19(31)29-6-4-16(5-7-29)26-18(30)3-1-2-17-11-25-28-27-17/h8-11,16H,1-7,12H2,(H,26,30)(H,25,27,28)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241108
PNG
(US9409895, 19 | US9630945, 19)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCc2c[nH]nn2)c1
Show InChI InChI=1S/C18H21Cl2N5O3/c19-13-7-12(8-14(20)9-13)11-28-18(27)25-5-3-15(4-6-25)22-17(26)2-1-16-10-21-24-23-16/h7-10,15H,1-6,11H2,(H,22,26)(H,21,23,24)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241106
PNG
(US9409895, 17 | US9630945, 17)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C19H23Cl2N5O3/c20-14-8-13(9-15(21)10-14)12-29-19(28)26-6-4-16(5-7-26)23-18(27)3-1-2-17-11-22-25-24-17/h8-11,16H,1-7,12H2,(H,23,27)(H,22,24,25)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) assessed as decrease in choline release

Bioorg Med Chem Lett 28: 2279-2284 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.030
BindingDB Entry DOI: 10.7270/Q2DB84DV
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191976
PNG
(CHEMBL3967097)
Show SMILES CN(CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1)C(C)(C)C
Show InChI InChI=1S/C26H30FN7O2/c1-26(2,3)32(4)13-11-28-24(35)18-6-7-19(27)20(14-18)31-25(36)22-16-29-23-15-17(9-12-34(22)23)21-8-10-30-33(21)5/h6-10,12,14-16H,11,13H2,1-5H3,(H,28,35)(H,31,36)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241109
PNG
(US9409895, 20 | US9630945, 20)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCCc2c[nH]nn2)c1
Show InChI InChI=1S/C20H25Cl2N5O3/c21-15-9-14(10-16(22)11-15)13-30-20(29)27-7-5-17(6-8-27)24-19(28)4-2-1-3-18-12-23-26-25-18/h9-12,17H,1-8,13H2,(H,24,28)(H,23,25,26)
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n/an/a 3.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) assessed as decrease in choline release

Bioorg Med Chem Lett 28: 2279-2284 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.030
BindingDB Entry DOI: 10.7270/Q2DB84DV
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Rattus norvegicus)		BDBM50191974
PNG
(CHEMBL3913766)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2cnn(C)c2)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-11-13-39(14-12-37)27-6-4-3-5-23(27)17-34-30(41)22-7-8-25(32)26(15-22)36-31(42)28-19-33-29-16-21(9-10-40(28)29)24-18-35-38(2)20-24/h3-10,15-16,18-20H,11-14,17H2,1-2H3,(H,34,41)(H,36,42)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50274089
PNG
(CHEMBL4128124)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CC(C2)N2CCN(CC2)C(=O)c2ccc3[nH]c(=O)oc3c2)c1
Show InChI InChI=1S/C23H22Cl2N4O5/c24-16-7-14(8-17(25)10-16)13-33-23(32)29-11-18(12-29)27-3-5-28(6-4-27)21(30)15-1-2-19-20(9-15)34-22(31)26-19/h1-2,7-10,18H,3-6,11-13H2,(H,26,31)
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n/an/a 3.90n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) assessed as decrease in choline release

Bioorg Med Chem Lett 28: 2279-2284 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.030
BindingDB Entry DOI: 10.7270/Q2DB84DV
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241156
PNG
(US9409895, 66 | US9630945, 66)
Show SMILES FC(F)(F)c1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C#N
Show InChI InChI=1S/C21H23F3N6O3/c22-21(23,24)16-9-14(11-25)8-15(10-16)13-33-20(32)30-6-4-17(5-7-30)27-19(31)3-1-2-18-12-26-29-28-18/h8-10,12,17H,1-7,13H2,(H,27,31)(H,26,28,29)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241109
PNG
(US9409895, 20 | US9630945, 20)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCCc2c[nH]nn2)c1
Show InChI InChI=1S/C20H25Cl2N5O3/c21-15-9-14(10-16(22)11-15)13-30-20(29)27-7-5-17(6-8-27)24-19(28)4-2-1-3-18-12-23-26-25-18/h9-12,17H,1-8,13H2,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241157
PNG
(US9409895, 67 | US9630945, 67)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCCCc2c[nH]nn2)c1
Show InChI InChI=1S/C21H27Cl2N5O3/c22-16-10-15(11-17(23)12-16)14-31-21(30)28-8-6-18(7-9-28)25-20(29)5-3-1-2-4-19-13-24-27-26-19/h10-13,18H,1-9,14H2,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241109
PNG
(US9409895, 20 | US9630945, 20)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCCc2c[nH]nn2)c1
Show InChI InChI=1S/C20H25Cl2N5O3/c21-15-9-14(10-16(22)11-15)13-30-20(29)27-7-5-17(6-8-27)24-19(28)4-2-1-3-18-12-23-26-25-18/h9-12,17H,1-8,13H2,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241156
PNG
(US9409895, 66 | US9630945, 66)
Show SMILES FC(F)(F)c1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C#N
Show InChI InChI=1S/C21H23F3N6O3/c22-21(23,24)16-9-14(11-25)8-15(10-16)13-33-20(32)30-6-4-17(5-7-30)27-19(31)3-1-2-18-12-26-29-28-18/h8-10,12,17H,1-7,13H2,(H,27,31)(H,26,28,29)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241157
PNG
(US9409895, 67 | US9630945, 67)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCCCc2c[nH]nn2)c1
Show InChI InChI=1S/C21H27Cl2N5O3/c22-16-10-15(11-17(23)12-16)14-31-21(30)28-8-6-18(7-9-28)25-20(29)5-3-1-2-4-19-13-24-27-26-19/h10-13,18H,1-9,14H2,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241108
PNG
(US9409895, 19 | US9630945, 19)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCc2c[nH]nn2)c1
Show InChI InChI=1S/C18H21Cl2N5O3/c19-13-7-12(8-14(20)9-13)11-28-18(27)25-5-3-15(4-6-25)22-17(26)2-1-16-10-21-24-23-16/h7-10,15H,1-6,11H2,(H,22,26)(H,21,23,24)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) assessed as decrease in choline release

Bioorg Med Chem Lett 28: 2279-2284 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.030
BindingDB Entry DOI: 10.7270/Q2DB84DV
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241152
PNG
(US9409895, 62 | US9630945, 62)
Show SMILES Cc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H26F3N5O3/c1-14-9-15(11-16(10-14)21(22,23)24)13-32-20(31)29-7-5-17(6-8-29)26-19(30)4-2-3-18-12-25-28-27-18/h9-12,17H,2-8,13H2,1H3,(H,26,30)(H,25,27,28)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241152
PNG
(US9409895, 62 | US9630945, 62)
Show SMILES Cc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H26F3N5O3/c1-14-9-15(11-16(10-14)21(22,23)24)13-32-20(31)29-7-5-17(6-8-29)26-19(30)4-2-3-18-12-25-28-27-18/h9-12,17H,2-8,13H2,1H3,(H,26,30)(H,25,27,28)
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n/an/a 5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM323244
PNG
(3-Cyano-5-(trifluoromethoxy)benzyl 4-(4-(1H-1,2,3-...)
Show SMILES FC(F)(F)Oc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C#N
Show InChI InChI=1S/C21H23F3N6O4/c22-21(23,24)34-18-9-14(11-25)8-15(10-18)13-33-20(32)30-6-4-16(5-7-30)27-19(31)3-1-2-17-12-26-29-28-17/h8-10,12,16H,1-7,13H2,(H,27,31)(H,26,28,29)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241141
PNG
(US9409895, 51 | US9630945, 51)
Show SMILES Cc1cc(C)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C21H29N5O3/c1-15-10-16(2)12-17(11-15)14-29-21(28)26-8-6-18(7-9-26)23-20(27)5-3-4-19-13-22-25-24-19/h10-13,18H,3-9,14H2,1-2H3,(H,23,27)(H,22,24,25)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241141
PNG
(US9409895, 51 | US9630945, 51)
Show SMILES Cc1cc(C)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C21H29N5O3/c1-15-10-16(2)12-17(11-15)14-29-21(28)26-8-6-18(7-9-26)23-20(27)5-3-4-19-13-22-25-24-19/h10-13,18H,3-9,14H2,1-2H3,(H,23,27)(H,22,24,25)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241150
PNG
(US9409895, 60 | US9630945, 60)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CCC(=O)NCc3c[nH]nn3)CC2)c1
Show InChI InChI=1S/C19H23Cl2N5O3/c20-15-7-14(8-16(21)9-15)12-29-19(28)26-5-3-13(4-6-26)1-2-18(27)22-10-17-11-23-25-24-17/h7-9,11,13H,1-6,10,12H2,(H,22,27)(H,23,24,25)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM323246
PNG
(3,4-Dichloro-5-cyanobenzyl 4-(4-(1H-1,2,3-triazol-...)
Show SMILES Clc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(C#N)c1Cl
Show InChI InChI=1S/C20H22Cl2N6O3/c21-17-9-13(8-14(10-23)19(17)22)12-31-20(30)28-6-4-15(5-7-28)25-18(29)3-1-2-16-11-24-27-26-16/h8-9,11,15H,1-7,12H2,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241150
PNG
(US9409895, 60 | US9630945, 60)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CCC(=O)NCc3c[nH]nn3)CC2)c1
Show InChI InChI=1S/C19H23Cl2N5O3/c20-15-7-14(8-16(21)9-15)12-29-19(28)26-5-3-13(4-6-26)1-2-18(27)22-10-17-11-23-25-24-17/h7-9,11,13H,1-6,10,12H2,(H,22,27)(H,23,24,25)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241133
PNG
(US9409895, 44 | US9630945, 44)
Show SMILES Clc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C#N
Show InChI InChI=1S/C20H23ClN6O3/c21-16-9-14(11-22)8-15(10-16)13-30-20(29)27-6-4-17(5-7-27)24-19(28)3-1-2-18-12-23-26-25-18/h8-10,12,17H,1-7,13H2,(H,24,28)(H,23,25,26)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) assessed as decrease in choline release

Bioorg Med Chem Lett 28: 2279-2284 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.030
BindingDB Entry DOI: 10.7270/Q2DB84DV
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Rattus norvegicus)		BDBM50191946
PNG
(CHEMBL3950278)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2cccnc2)c1
Show InChI InChI=1S/C32H30FN7O2/c1-38-13-15-39(16-14-38)28-7-3-2-5-25(28)20-36-31(41)23-8-9-26(33)27(17-23)37-32(42)29-21-35-30-18-22(10-12-40(29)30)24-6-4-11-34-19-24/h2-12,17-19,21H,13-16,20H2,1H3,(H,36,41)(H,37,42)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...

J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241154
PNG
(US9409895, 64 | US9630945, 64)
Show SMILES Clc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCCc2c[nH]nn2)cc(c1)C#N
Show InChI InChI=1S/C21H25ClN6O3/c22-17-10-15(12-23)9-16(11-17)14-31-21(30)28-7-5-18(6-8-28)25-20(29)4-2-1-3-19-13-24-27-26-19/h9-11,13,18H,1-8,14H2,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50274085
PNG
(CHEMBL4129507)
Show SMILES OC1(CNC(=O)c2ccc3[nH]c(=O)oc3c2)CCN(CC1)C(=O)OCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H21Cl2N3O6/c23-15-7-13(8-16(24)10-15)11-32-21(30)27-5-3-22(31,4-6-27)12-25-19(28)14-1-2-17-18(9-14)33-20(29)26-17/h1-2,7-10,31H,3-6,11-12H2,(H,25,28)(H,26,29)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) assessed as decrease in choline release

Bioorg Med Chem Lett 28: 2279-2284 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.030
BindingDB Entry DOI: 10.7270/Q2DB84DV
More data for this
Ligand-Target Pair
Ataxin-2


(Homo sapiens (Human))		BDBM241133
PNG
(US9409895, 44 | US9630945, 44)
Show SMILES Clc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C#N
Show InChI InChI=1S/C20H23ClN6O3/c21-16-9-14(11-22)8-15(10-16)13-30-20(29)27-6-4-17(5-7-27)24-19(28)3-1-2-18-12-23-26-25-18/h8-10,12,17H,1-7,13H2,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9630945 (2017)


BindingDB Entry DOI: 10.7270/Q25Q4Z5R
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM241154
PNG
(US9409895, 64 | US9630945, 64)
Show SMILES Clc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCCc2c[nH]nn2)cc(c1)C#N
Show InChI InChI=1S/C21H25ClN6O3/c22-17-10-15(12-23)9-16(11-17)14-31-21(30)28-7-5-18(6-8-28)25-20(29)4-2-1-3-19-13-24-27-26-19/h9-11,13,18H,1-8,14H2,(H,25,29)(H,24,26,27)
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US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...

US Patent US9409895 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M2G
More data for this
Ligand-Target Pair
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