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PubMed code 16539385

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
P2Y purinoceptor 2


(Rattus norvegicus)		BDBM50184369
PNG
(CHEMBL413131 | pentakis(tributylamine) boranuidyl(...)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C18H29BN4O25P5/c19-49(32,45-52(37,38)47-50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31/h1-4,7-8,11-16,26-29H,5-6H2,19H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,20,24,30)(H,21,25,31)/q-1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
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n/an/an/an/a>7.00E+3n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against rat P2Y2-GFP transfected in HEK293 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 11n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against human P2Y1-GFP expressed in 1321N1 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50184367
PNG
(CHEMBL373774 | [bis({[(2R,3S,4R,5R)-5-(2,4-dioxo-1...)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C18H27BN4O19P3/c19-43(32,41-44(33,34)37-5-7-11(26)13(28)15(39-7)22-3-1-9(24)20-17(22)30)42-45(35,36)38-6-8-12(27)14(29)16(40-8)23-4-2-10(25)21-18(23)31/h1-4,7-8,11-16,26-29H,5-6H2,19H3,(H,33,34)(H,35,36)(H,20,24,30)(H,21,25,31)/q-1/p-2/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
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n/an/an/an/a 800n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against human P2Y1-GFP expressed in 1321N1 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Rattus norvegicus)		BDBM50184368
PNG
(A(5')p3(5')A | Adenosine(3)triphosphate adenosine ...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(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/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)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)(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 60n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
P2Y purinoceptor 2


(Rattus norvegicus)		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 |r|
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 130n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against rat P2Y2-GFP transfected in HEK293 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
P2Y purinoceptor 2


(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 |r|
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 450n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against human P2Y2-GFP expressed in A549 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50184369
PNG
(CHEMBL413131 | pentakis(tributylamine) boranuidyl(...)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C18H29BN4O25P5/c19-49(32,45-52(37,38)47-50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31/h1-4,7-8,11-16,26-29H,5-6H2,19H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,20,24,30)(H,21,25,31)/q-1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
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n/an/an/an/a 800n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against human P2Y1-GFP expressed in 1321N1 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Rattus norvegicus)		BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 100n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
P2Y purinoceptor 1


(Rattus norvegicus)		BDBM50184370
PNG
(CHEMBL269481 | pentakis(tributylamine) [(2R,3S,4R,...)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H31BN10O21P5/c21-53(36,49-56(41,42)51-54(37,38)45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)50-57(43,44)52-55(39,40)46-2-8-12(33)14(35)20(48-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,21H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,22,24,26)(H2,23,25,27)/q-1/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
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n/an/an/an/a 63n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Rattus norvegicus)		BDBM50184371
PNG
(CHEMBL218604 | [bis({[(2R,3S,4R,5R)-5-(6-amino-9H-...)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H29BN10O15P3/c21-47(36,45-48(37,38)41-1-7-11(32)13(34)19(43-7)30-5-28-9-15(22)24-3-26-17(9)30)46-49(39,40)42-2-8-12(33)14(35)20(44-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,21H3,(H,37,38)(H,39,40)(H2,22,24,26)(H2,23,25,27)/q-1/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
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n/an/an/an/a 900n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
P2Y purinoceptor 2


(Homo sapiens (Human))		BDBM50184369
PNG
(CHEMBL413131 | pentakis(tributylamine) boranuidyl(...)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C18H29BN4O25P5/c19-49(32,45-52(37,38)47-50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31/h1-4,7-8,11-16,26-29H,5-6H2,19H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,20,24,30)(H,21,25,31)/q-1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
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n/an/an/an/a 3.00E+4n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Activity against human P2Y2-GFP expressed in A549 cells by intracellular calcium increase

J Med Chem 49: 1980-90 (2006)


Article DOI: 10.1021/jm050955y
BindingDB Entry DOI: 10.7270/Q22J6CN3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%