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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50038858   
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
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50029031
PNG
(1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
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n/an/a 1.62E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at N-terminal HA epitope-tagged wild type 3 human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of UTP-ind...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50029031
PNG
(1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
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n/an/a 1.85E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at N-terminal HA epitope-tagged wild type 4 human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of UTP-ind...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50227023
PNG
(1-amino-4-(4-methoxyphenyl)-2-sulfoanthraquinone |...)
Show SMILES COc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1
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n/an/a 2.17E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at N-terminal HA epitope-tagged wild type 4 human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of UTP-ind...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50227023
PNG
(1-amino-4-(4-methoxyphenyl)-2-sulfoanthraquinone |...)
Show SMILES COc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1
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n/an/a 2.19E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at N-terminal HA epitope-tagged wild type 3 human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of UTP-ind...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50118220
PNG
((ppA)2 | A(5')p4(5')A | CHEMBL339385 | P(1),P(4)-b...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
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n/an/an/an/a 145n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 3 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50366480
PNG
(ADENOSINE TRIPHOSPHATE | ATP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 95.8n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 3 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50366480
PNG
(ADENOSINE TRIPHOSPHATE | ATP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 63.1n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 4 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50118213
PNG
(5'-UTP | CHEMBL336296 | H4utp | UTP | uridine 5'-(...)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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n/an/an/an/a 781n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 1 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50118213
PNG
(5'-UTP | CHEMBL336296 | H4utp | UTP | uridine 5'-(...)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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n/an/an/an/a 80.4n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 3 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50205413
PNG
(CHEMBL221326 | P(1),P(4)-bis(uridin-5'-yl) tetraph...)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
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n/an/an/an/a 112n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 3 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50118213
PNG
(5'-UTP | CHEMBL336296 | H4utp | UTP | uridine 5'-(...)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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n/an/an/an/a 59n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 4 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50205413
PNG
(CHEMBL221326 | P(1),P(4)-bis(uridin-5'-yl) tetraph...)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
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n/an/an/an/a 179n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 4 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50118220
PNG
((ppA)2 | A(5')p4(5')A | CHEMBL339385 | P(1),P(4)-b...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
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n/an/an/an/a 167n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 4 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50227023
PNG
(1-amino-4-(4-methoxyphenyl)-2-sulfoanthraquinone |...)
Show SMILES COc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1
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n/an/an/an/a 80.4n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at N-terminal HA epitope-tagged wild type 3 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellula...


J Med Chem 52: 2762-75 (2009)


Article DOI: 10.1021/jm801442p
BindingDB Entry DOI: 10.7270/Q2QC04FD
More data for this
Ligand-Target Pair