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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'Ectonucleoside triphosphate diphosphohydrolase 2' AND taxid = 9606   
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
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262249
PNG
(4-[2-((2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimi...)
Show SMILES CCOP(=O)(Cc1ccc(NC(=O)CNC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)cc1)OCC
Show InChI InChI=1S/C22H29N4O10P/c1-3-34-37(33,35-4-2)12-13-5-7-14(8-6-13)24-16(28)11-23-20(31)19-17(29)18(30)21(36-19)26-10-9-15(27)25-22(26)32/h5-10,17-19,21,29-30H,3-4,11-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27,32)/t17-,18+,19-,21+/m0/s1
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8.20E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50048062
PNG
(CHEMBL3314932)
Show SMILES CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C17H30N5O12P3S/c1-2-3-4-5-6-38-17-20-14(18)11-15(21-17)22(8-19-11)16-13(24)12(23)10(33-16)7-32-37(30,31)34-36(28,29)9-35(25,26)27/h8,10,12-13,16,23-24H,2-7,9H2,1H3,(H,28,29)(H,30,31)(H2,18,20,21)(H2,25,26,27)/t10-,12-,13-,16-/m1/s1
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2.10E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NTPDase2 transfected in COS-7 cells using ATP substrate


J Med Chem 57: 5919-34 (2014)


Article DOI: 10.1021/jm401933c
BindingDB Entry DOI: 10.7270/Q2B27WXX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262311
PNG
(4-[(2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin...)
Show SMILES CCOP(=O)(CNC(=O)CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OCC
Show InChI InChI=1S/C18H29N4O10P/c1-3-30-33(29,31-4-2)10-20-11(23)6-5-8-19-16(27)15-13(25)14(26)17(32-15)22-9-7-12(24)21-18(22)28/h7,9,13-15,17,25-26H,3-6,8,10H2,1-2H3,(H,19,27)(H,20,23)(H,21,24,28)/t13-,14+,15-,17+/m0/s1
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2.92E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262252
PNG
(2-[(2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin...)
Show SMILES CCOP(=O)(CNC(=O)CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OCC
Show InChI InChI=1S/C16H25N4O10P/c1-3-28-31(27,29-4-2)8-18-10(22)7-17-14(25)13-11(23)12(24)15(30-13)20-6-5-9(21)19-16(20)26/h5-6,11-13,15,23-24H,3-4,7-8H2,1-2H3,(H,17,25)(H,18,22)(H,19,21,26)/t11-,12+,13-,15+/m0/s1
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7.17E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262312
PNG
(2-[2-((2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimi...)
Show SMILES CCOP(=O)(CCNC(=O)CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OCC
Show InChI InChI=1S/C17H27N4O10P/c1-3-29-32(28,30-4-2)8-6-18-11(23)9-19-15(26)14-12(24)13(25)16(31-14)21-7-5-10(22)20-17(21)27/h5,7,12-14,16,24-25H,3-4,6,8-9H2,1-2H3,(H,18,23)(H,19,26)(H,20,22,27)/t12-,13+,14-,16+/m0/s1
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1.16E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262310
PNG
(3-[(2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin...)
Show SMILES CCOP(=O)(CNC(=O)CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OCC
Show InChI InChI=1S/C17H27N4O10P/c1-3-29-32(28,30-4-2)9-19-10(22)5-7-18-15(26)14-12(24)13(25)16(31-14)21-8-6-11(23)20-17(21)27/h6,8,12-14,16,24-25H,3-5,7,9H2,1-2H3,(H,18,26)(H,19,22)(H,20,23,27)/t12-,13+,14-,16+/m0/s1
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1.67E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262250
PNG
(4-[3-((2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimi...)
Show SMILES CCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)cc1)OCC
Show InChI InChI=1S/C23H31N4O10P/c1-3-35-38(34,36-4-2)13-14-5-7-15(8-6-14)25-16(28)9-11-24-21(32)20-18(30)19(31)22(37-20)27-12-10-17(29)26-23(27)33/h5-8,10,12,18-20,22,30-31H,3-4,9,11,13H2,1-2H3,(H,24,32)(H,25,28)(H,26,29,33)/t18-,19+,20-,22+/m0/s1
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1.73E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50268725
PNG
(CHEMBL496030 | sodium 1-amino-4-(4-hydroxyphenylam...)
Show SMILES Nc1c(cc(Nc2ccc(O)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C20H14N2O6S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2,(H,26,27,28)/p-1
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>2.00E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPdase2 by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50307836
PNG
(CHEMBL608559 | Sodium 1-Amino-4-(2-anthracenylamin...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc3cc4ccccc4cc3c2)cc1S([O-])(=O)=O
Show InChI InChI=1S/C28H18N2O5S/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)21-8-4-3-7-20(21)27(24)31)30-19-10-9-17-11-15-5-1-2-6-16(15)12-18(17)13-19/h1-14,30H,29H2,(H,33,34,35)/p-1
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>2.00E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPdase2 by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50307835
PNG
(CHEMBL590956 | Sodium 1-amino-4-[4-fluoro-2-carbox...)
Show SMILES Nc1c(cc(Nc2ccc(F)cc2C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C21H13FN2O7S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24H,23H2,(H,27,28)(H,29,30,31)/p-1
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>2.00E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPdase2 by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262251
PNG
(4-[4-((2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimi...)
Show SMILES CCOP(=O)(Cc1ccc(NC(=O)CCCNC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)cc1)OCC
Show InChI InChI=1S/C24H33N4O10P/c1-3-36-39(35,37-4-2)14-15-7-9-16(10-8-15)26-17(29)6-5-12-25-22(33)21-19(31)20(32)23(38-21)28-13-11-18(30)27-24(28)34/h7-11,13,19-21,23,31-32H,3-6,12,14H2,1-2H3,(H,25,33)(H,26,29)(H,27,30,34)/t19-,20+,21-,23+/m0/s1
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2.10E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262373
PNG
(4-[4-((2S,3R,4S,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-...)
Show SMILES CCOP(=O)(Cc1ccc(NC(=O)CCCNC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1)OCC
Show InChI InChI=1S/C25H34N7O8P/c1-3-38-41(37,39-4-2)12-15-7-9-16(10-8-15)31-17(33)6-5-11-27-24(36)21-19(34)20(35)25(40-21)32-14-30-18-22(26)28-13-29-23(18)32/h7-10,13-14,19-21,25,34-35H,3-6,11-12H2,1-2H3,(H,27,36)(H,31,33)(H2,26,28,29)/t19-,20+,21-,25+/m0/s1
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2.13E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262372
PNG
(4-[3-((2S,3R,4S,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-...)
Show SMILES CCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1)OCC
Show InChI InChI=1S/C24H32N7O8P/c1-3-37-40(36,38-4-2)11-14-5-7-15(8-6-14)30-16(32)9-10-26-23(35)20-18(33)19(34)24(39-20)31-13-29-17-21(25)27-12-28-22(17)31/h5-8,12-13,18-20,24,33-34H,3-4,9-11H2,1-2H3,(H,26,35)(H,30,32)(H2,25,27,28)/t18-,19+,20-,24+/m0/s1
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1.44E+6n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50187685
PNG
(CHEMBL597418)
Show SMILES [Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cc3ccccc3c3ccccc23)cc1S([O-])(=O)=O
Show InChI InChI=1S/C28H18N2O5S.Na/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)20-12-6-5-11-19(20)27(24)31)30-21-13-15-7-1-2-8-16(15)17-9-3-4-10-18(17)21;/h1-14,30H,29H2,(H,33,34,35);/q;+1/p-1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NTPDase2 expressed in CHO cells using ADP as substrate incubated for 10 mins by capillary electrophoresis method


Bioorg Med Chem 24: 4363-4371 (2016)


Article DOI: 10.1016/j.bmc.2016.07.027
BindingDB Entry DOI: 10.7270/Q2GQ70Q8
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50048062
PNG
(CHEMBL3314932)
Show SMILES CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C17H30N5O12P3S/c1-2-3-4-5-6-38-17-20-14(18)11-15(21-17)22(8-19-11)16-13(24)12(23)10(33-16)7-32-37(30,31)34-36(28,29)9-35(25,26)27/h8,10,12-13,16,23-24H,2-7,9H2,1H3,(H,28,29)(H,30,31)(H2,18,20,21)(H2,25,26,27)/t10-,12-,13-,16-/m1/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NTPDase2 transfected in COS-7 cells using ATP substrate


J Med Chem 57: 5919-34 (2014)


Article DOI: 10.1021/jm401933c
BindingDB Entry DOI: 10.7270/Q2B27WXX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262249
PNG
(4-[2-((2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimi...)
Show SMILES CCOP(=O)(Cc1ccc(NC(=O)CNC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)cc1)OCC
Show InChI InChI=1S/C22H29N4O10P/c1-3-34-37(33,35-4-2)12-13-5-7-14(8-6-13)24-16(28)11-23-20(31)19-17(29)18(30)21(36-19)26-10-9-15(27)25-22(26)32/h5-10,17-19,21,29-30H,3-4,11-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27,32)/t17-,18+,19-,21+/m0/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells assessed as residual activity by capillary electrophoresis


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262311
PNG
(4-[(2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin...)
Show SMILES CCOP(=O)(CNC(=O)CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OCC
Show InChI InChI=1S/C18H29N4O10P/c1-3-30-33(29,31-4-2)10-20-11(23)6-5-8-19-16(27)15-13(25)14(26)17(32-15)22-9-7-12(24)21-18(22)28/h7,9,13-15,17,25-26H,3-6,8,10H2,1-2H3,(H,19,27)(H,20,23)(H,21,24,28)/t13-,14+,15-,17+/m0/s1
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n/an/a 1.01E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells assessed as residual activity by capillary electrophoresis


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50262252
PNG
(2-[(2S,3R,4S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin...)
Show SMILES CCOP(=O)(CNC(=O)CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OCC
Show InChI InChI=1S/C16H25N4O10P/c1-3-28-31(27,29-4-2)8-18-10(22)7-17-14(25)13-11(23)12(24)15(30-13)20-6-5-9(21)19-16(20)26/h5-6,11-13,15,23-24H,3-4,7-8H2,1-2H3,(H,17,25)(H,18,22)(H,19,21,26)/t11-,12+,13-,15+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.74E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPDase 2 expressed in HEK293 cells assessed as residual activity by capillary electrophoresis


J Med Chem 51: 4518-28 (2008)


Article DOI: 10.1021/jm800175e
BindingDB Entry DOI: 10.7270/Q2XW4KQX
More data for this
Ligand-Target Pair