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Compile Data Set for Download or QSAR

Found 350 hits with Last Name = 'boyer' and Initial = 'jl'   
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
P2X purinoceptor 1


(RAT)		BDBM50102298
PNG
(4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-p...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C15H14N3O7P/c1-8-13(20)11(6-19)12(7-26(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
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n/an/a 8.10n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM50102295
PNG
(4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
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n/an/a 9.40n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM50102299
PNG
(2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-p...)
Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H14N3O11PS2/c1-7-13(19)9(5-18)10(6-29(20,21)22)14(15-7)17-16-11-4-8(30(23,24)25)2-3-12(11)31(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
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n/an/a 11n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371580
PNG
(CHEMBL1162175)
Show SMILES CCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]2O[C@@H](O[C@@H]12)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM50102300
PNG
(CHEMBL331250 | [4-(4-Formyl-5-hydroxy-6-methyl-3-p...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)P(O)(O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C14H15N3O8P2/c1-8-13(19)11(6-18)12(7-26(20,21)22)14(15-8)17-16-9-2-4-10(5-3-9)27(23,24)25/h2-6,19H,7H2,1H3,(H2,20,21,22)(H2,23,24,25)
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n/an/a 12n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371581
PNG
(CHEMBL1162179)
Show SMILES CCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]2OC(O[C@@H]12)c1ccccc1 |r|
Show InChI InChI=1S/C20H23N6O8P/c1-2-21-20(27)25-16-13-17(23-9-22-16)26(10-24-13)18-15-14(12(32-18)8-31-35(28,29)30)33-19(34-15)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,18-19H,2,8H2,1H3,(H2,28,29,30)(H2,21,22,23,25,27)/t12-,14-,15-,18-,19?/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50374555
PNG
(REGRELOR DISODIUM)
Show SMILES CCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H]2O[C@@H](O[C@@H]12)\C=C\c1ccccc1
Show InChI InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/p-2/b9-8+/t14-,15+,17-,18-,21-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay

Bioorg Med Chem Lett 18: 2167-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.038
BindingDB Entry DOI: 10.7270/Q2GM885R
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371580
PNG
(CHEMBL1162175)
Show SMILES CCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]2O[C@@H](O[C@@H]12)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM50102301
PNG
(4-[4-Formyl-5-hydroxy-6-methyl-3-(2-phosphono-ethy...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CCP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C16H16N3O7P/c1-9-14(21)13(8-20)12(6-7-27(24,25)26)15(17-9)19-18-11-4-2-10(3-5-11)16(22)23/h2-5,8,21H,6-7H2,1H3,(H,22,23)(H2,24,25,26)
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n/an/a 20n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)		BDBM50102299
PNG
(2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-p...)
Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H14N3O11PS2/c1-7-13(19)9(5-18)10(6-29(20,21)22)14(15-7)17-16-11-4-8(30(23,24)25)2-3-12(11)31(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
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n/an/a 25n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)		BDBM50102300
PNG
(CHEMBL331250 | [4-(4-Formyl-5-hydroxy-6-methyl-3-p...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)P(O)(O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C14H15N3O8P2/c1-8-13(19)11(6-18)12(7-26(20,21)22)14(15-8)17-16-9-2-4-10(5-3-9)27(23,24)25/h2-6,19H,7H2,1H3,(H2,20,21,22)(H2,23,24,25)
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n/an/a 36n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371582
PNG
(CHEMBL1162182)
Show SMILES OP(O)(=O)OC[C@H]1O[C@H]([C@@H]2OC(Cc3ccccc3)O[C@H]12)n1cnc2c(NC(=O)NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C24H29N6O8P/c31-24(28-15-8-4-5-9-15)29-21-18-22(26-12-25-21)30(13-27-18)23-20-19(16(36-23)11-35-39(32,33)34)37-17(38-20)10-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23H,4-5,8-11H2,(H2,32,33,34)(H2,25,26,28,29,31)/t16-,17?,19-,20-,23-/m1/s1
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n/an/a 36.2n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM50102296
PNG
(2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-p...)
Show SMILES Cc1nc(N=Nc2cc(ccc2C(O)=O)C(O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C16H14N3O9P/c1-7-13(21)10(5-20)11(6-29(26,27)28)14(17-7)19-18-12-4-8(15(22)23)2-3-9(12)16(24)25/h2-5,21H,6H2,1H3,(H,22,23)(H,24,25)(H2,26,27,28)
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n/an/a 37n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50374558
PNG
(CHEMBL255350)
Show SMILES CCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COCc2ccccc2C(O)=O)[C@H]2O[C@@H](O[C@@H]12)\C=C\c1ccccc1
Show InChI InChI=1S/C30H30N6O7/c1-2-31-30(39)35-26-23-27(33-16-32-26)36(17-34-23)28-25-24(42-22(43-25)13-12-18-8-4-3-5-9-18)21(41-28)15-40-14-19-10-6-7-11-20(19)29(37)38/h3-13,16-17,21-22,24-25,28H,2,14-15H2,1H3,(H,37,38)(H2,31,32,33,35,39)/b13-12+/t21-,22+,24-,25-,28-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay

Bioorg Med Chem Lett 18: 2167-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.038
BindingDB Entry DOI: 10.7270/Q2GM885R
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371583
PNG
(CHEMBL1162184)
Show SMILES CCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]2OC(Cc3ccccc3)O[C@@H]12 |r|
Show InChI InChI=1S/C21H25N6O8P/c1-2-22-21(28)26-18-15-19(24-10-23-18)27(11-25-15)20-17-16(13(33-20)9-32-36(29,30)31)34-14(35-17)8-12-6-4-3-5-7-12/h3-7,10-11,13-14,16-17,20H,2,8-9H2,1H3,(H2,29,30,31)(H2,22,23,24,26,28)/t13-,14?,16-,17-,20-/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM50102304
PNG
(CHEMBL116926 | Phosphoric acid mono-(4-formyl-5-hy...)
Show SMILES Cc1nc(N=Nc2ccccc2)c(COP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C14H14N3O6P/c1-9-13(19)11(7-18)12(8-23-24(20,21)22)14(15-9)17-16-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,20,21,22)
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n/an/a 42n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM50102297
PNG
(CHEMBL118007 | [2-(3,5-Bis-phosphonomethyl-phenyla...)
Show SMILES Cc1nc(N=Nc2cc(CP(O)(O)=O)cc(CP(O)(O)=O)c2)c(CP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C16H20N3O11P3/c1-9-15(21)13(5-20)14(8-33(28,29)30)16(17-9)19-18-12-3-10(6-31(22,23)24)2-11(4-12)7-32(25,26)27/h2-5,21H,6-8H2,1H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
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n/an/a 42n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM50064800
PNG
(2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...)
Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
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n/an/a 43n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371589
PNG
(CHEMBL1162196)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]3O[C@@H]([C@H]4O[C@@H](Cc5ccccc5)O[C@@H]34)n3ccc(=O)[nH]c3=O)[C@H]3O[C@@H](Cc4ccccc4)O[C@@H]23)c(=O)n1 |r|
Show InChI InChI=1S/C34H39N5O22P4/c35-23-11-13-38(33(41)36-23)31-29-27(55-25(57-29)15-19-7-3-1-4-8-19)21(53-31)17-51-62(43,44)59-64(47,48)61-65(49,50)60-63(45,46)52-18-22-28-30(32(54-22)39-14-12-24(40)37-34(39)42)58-26(56-28)16-20-9-5-2-6-10-20/h1-14,21-22,25-32H,15-18H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,35,36,41)(H,37,40,42)/t21-,22+,25-,26+,27-,28+,29-,30+,31-,32+/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50118238
PNG
(CHEMBL339873 | MRS 2279)
Show SMILES CNc1nc(Cl)nc2n(cnc12)[C@H]1CC(OP(O)(O)=O)C2(COP(O)(O)=O)CC12
Show InChI InChI=1S/C13H18ClN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6?,7-,8?,13?/m0/s1
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n/an/a 51.6n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts

J Med Chem 43: 829-42 (2000)


BindingDB Entry DOI: 10.7270/Q2474BJ3
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371594
PNG
(CHEMBL1162161)
Show SMILES OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H]2O[C@H](Cc3ccccc3)O[C@H]12)n1cnc2c(NC(=O)Nc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C25H26N6O11P2/c32-25(29-16-9-5-2-6-10-16)30-22-19-23(27-13-26-22)31(14-28-19)24-21-20(40-18(41-21)11-15-7-3-1-4-8-15)17(39-24)12-38-44(36,37)42-43(33,34)35/h1-10,13-14,17-18,20-21,24H,11-12H2,(H,36,37)(H2,33,34,35)(H2,26,27,29,30,32)/t17-,18-,20-,21-,24-/m1/s1
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n/an/a 52n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50118238
PNG
(CHEMBL339873 | MRS 2279)
Show SMILES CNc1nc(Cl)nc2n(cnc12)[C@H]1CC(OP(O)(O)=O)C2(COP(O)(O)=O)CC12
Show InChI InChI=1S/C13H18ClN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6?,7-,8?,13?/m0/s1
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n/an/a 52n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against Turkey erythrocyte P2Y purinoceptor 1 (P2Y1) by the compound is measured

J Med Chem 45: 208-18 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9R58
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371584
PNG
(CHEMBL1162185)
Show SMILES CCCCCCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]2OC(Cc3ccccc3)O[C@@H]12 |r|
Show InChI InChI=1S/C25H33N6O8P/c1-2-3-4-8-11-26-25(32)30-22-19-23(28-14-27-22)31(15-29-19)24-21-20(17(37-24)13-36-40(33,34)35)38-18(39-21)12-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-18,20-21,24H,2-4,8,11-13H2,1H3,(H2,33,34,35)(H2,26,27,28,30,32)/t17-,18?,20-,21-,24-/m1/s1
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n/an/a 53n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)		BDBM50064800
PNG
(2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...)
Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
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n/an/a 74n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)		BDBM85043
PNG
(CAS_149017-66-3 | CHEMBL69234 | NSC_6093163 | PPAD...)
Show SMILES Cc1nc(N=Nc2ccc(cc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
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n/an/a 99n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)		BDBM50102298
PNG
(4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-p...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C15H14N3O7P/c1-8-13(20)11(6-19)12(7-26(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
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n/an/a 128n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)		BDBM50102295
PNG
(4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
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n/an/a 140n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)		BDBM50102301
PNG
(4-[4-Formyl-5-hydroxy-6-methyl-3-(2-phosphono-ethy...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CCP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C16H16N3O7P/c1-9-14(21)13(8-20)12(6-7-27(24,25)26)15(17-9)19-18-11-4-2-10(3-5-11)16(22)23/h2-5,8,21H,6-7H2,1H3,(H,22,23)(H2,24,25,26)
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n/an/a 145n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50085314
PNG
(CHEMBL350828 | Phosphoric acid mono-[4-(6-methylam...)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1C[C@H](COP(O)(O)=O)[C@@H](C1)OP(O)(O)=O
Show InChI InChI=1S/C12H19N5O8P2/c1-13-11-10-12(15-5-14-11)17(6-16-10)8-2-7(4-24-26(18,19)20)9(3-8)25-27(21,22)23/h5-9H,2-4H2,1H3,(H,13,14,15)(H2,18,19,20)(H2,21,22,23)/t7-,8-,9-/m1/s1
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n/an/a 148n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts

J Med Chem 43: 829-42 (2000)


BindingDB Entry DOI: 10.7270/Q2474BJ3
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM50102298
PNG
(4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-p...)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C15H14N3O7P/c1-8-13(20)11(6-19)12(7-26(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
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n/an/a 150n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50085821
PNG
(CHEMBL168427 | Phosphoric acid mono-[4-(6-methylam...)
Show SMILES CNc1ncnc2n(cnc12)C1CC(OP(O)(O)=O)C2(COP(O)(O)=O)CC12
Show InChI InChI=1S/C13H19N5O8P2/c1-14-11-10-12(16-5-15-11)18(6-17-10)8-2-9(26-28(22,23)24)13(3-7(8)13)4-25-27(19,20)21/h5-9H,2-4H2,1H3,(H,14,15,16)(H2,19,20,21)(H2,22,23,24)
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n/an/a 157n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts

J Med Chem 43: 829-42 (2000)


BindingDB Entry DOI: 10.7270/Q2474BJ3
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50076466
PNG
(2-(6-Methylamino-purin-9-yl)-5,7,9,11-tetraoxo-tet...)
Show SMILES CNc1ncnc2n(cnc12)C1CC2OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2O1
Show InChI InChI=1S/C11H17N5O14P4/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6-7(26-8)3-25-31(17,18)28-33(21,22)30-34(23,24)29-32(19,20)27-6/h4-8H,2-3H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,12,13,14)
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n/an/a 158n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.

J Med Chem 42: 1625-38 (1999)


Article DOI: 10.1021/jm980657j
BindingDB Entry DOI: 10.7270/Q28C9WZM
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371585
PNG
(CHEMBL1162188)
Show SMILES OP(O)(=O)OC[C@H]1O[C@H]([C@@H]2OC(Cc3ccccc3)O[C@H]12)n1cnc2c(NC(=O)Nc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C25H25N6O8P/c32-25(29-16-9-5-2-6-10-16)30-22-19-23(27-13-26-22)31(14-28-19)24-21-20(17(37-24)12-36-40(33,34)35)38-18(39-21)11-15-7-3-1-4-8-15/h1-10,13-14,17-18,20-21,24H,11-12H2,(H2,33,34,35)(H2,26,27,29,30,32)/t17-,18?,20-,21-,24-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50374572
PNG
(CHEMBL403010)
Show SMILES CCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@H]2O[C@@H](O[C@@H]12)\C=C\c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H22N6O6/c1-2-23-22(31)27-18-14-19(25-10-24-18)28(11-26-14)20-16-15(17(34-20)21(29)30)32-13(33-16)9-8-12-6-4-3-5-7-12/h3-11,13,15-17,20H,2H2,1H3,(H,29,30)(H2,23,24,25,27,31)/b9-8+/t13-,15-,16+,17-,20+/m0/s1
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n/an/a 201n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay

Bioorg Med Chem Lett 18: 2167-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.038
BindingDB Entry DOI: 10.7270/Q2GM885R
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50076460
PNG
(CHEMBL288798 | Phosphoric acid mono-[5-(2-chloro-6...)
Show SMILES CNc1nc(Cl)nc2n(cnc12)C1CC(OP(O)(O)=O)C(COP(O)(O)=O)O1
Show InChI InChI=1S/C11H16ClN5O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)
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n/an/a 206n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against Turkey erythrocyte P2Y purinoceptor 1 (P2Y1) by the compound is measured

J Med Chem 45: 208-18 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9R58
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50076460
PNG
(CHEMBL288798 | Phosphoric acid mono-[5-(2-chloro-6...)
Show SMILES CNc1nc(Cl)nc2n(cnc12)C1CC(OP(O)(O)=O)C(COP(O)(O)=O)O1
Show InChI InChI=1S/C11H16ClN5O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)
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n/an/a 206n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.

J Med Chem 42: 1625-38 (1999)


Article DOI: 10.1021/jm980657j
BindingDB Entry DOI: 10.7270/Q28C9WZM
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50085322
PNG
(CHEMBL164811 | Phosphoric acid mono-[5-(2-chloro-6...)
Show SMILES CNc1nc(Cl)nc2n(cnc12)[C@H]1C[C@@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1
Show InChI InChI=1S/C11H16ClN5O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/t5-,6-,7-/m1/s1
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n/an/a 206n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts

J Med Chem 43: 829-42 (2000)


BindingDB Entry DOI: 10.7270/Q2474BJ3
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371578
PNG
(CHEMBL1162172)
Show SMILES OP(O)(=O)OC[C@H]1O[C@H]([C@@H]2OC(O[C@H]12)\C=C\c1ccccc1)n1cnc2c(NC(=O)Nc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C26H25N6O8P/c33-26(30-17-9-5-2-6-10-17)31-23-20-24(28-14-27-23)32(15-29-20)25-22-21(18(38-25)13-37-41(34,35)36)39-19(40-22)12-11-16-7-3-1-4-8-16/h1-12,14-15,18-19,21-22,25H,13H2,(H2,34,35,36)(H2,27,28,30,31,33)/b12-11+/t18-,19?,21-,22-,25-/m1/s1
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n/an/a 210n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371577
PNG
(CHEMBL1162173)
Show SMILES CCCCCCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]2OC(O[C@@H]12)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C26H31N6O8P/c1-2-3-4-8-13-27-26(33)31-23-20-24(29-15-28-23)32(16-30-20)25-22-21(18(38-25)14-37-41(34,35)36)39-19(40-22)12-11-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19,21-22,25H,2-4,8,13-14H2,1H3,(H2,34,35,36)(H2,27,28,29,31,33)/t18-,19?,21-,22-,25-/m1/s1
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n/an/a 211n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50104022
PNG
(3-[2-chloro-6-(methylamino)-9H-purin-9-yl]-2-[(pho...)
Show SMILES CNc1nc(Cl)nc2n(CC(COP(O)(O)=O)COP(O)(=O)OP(O)(O)=O)cnc12
Show InChI InChI=1S/C10H17ClN5O11P3/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-25-28(17,18)19)4-26-30(23,24)27-29(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,12,14,15)(H2,17,18,19)(H2,20,21,22)
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n/an/a 230n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes

J Med Chem 44: 3092-108 (2001)


BindingDB Entry DOI: 10.7270/Q20864KX
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371579
PNG
(CHEMBL1162171)
Show SMILES CCCCCCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]2OC(O[C@@H]12)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C26H33N6O8P/c1-2-3-4-8-13-27-26(33)31-23-20-24(29-15-28-23)32(16-30-20)25-22-21(18(38-25)14-37-41(34,35)36)39-19(40-22)12-11-17-9-6-5-7-10-17/h5-7,9-12,15-16,18-19,21-22,25H,2-4,8,13-14H2,1H3,(H2,34,35,36)(H2,27,28,29,31,33)/b12-11+/t18-,19?,21-,22-,25-/m1/s1
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n/an/a 237n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)		BDBM85043
PNG
(CAS_149017-66-3 | CHEMBL69234 | NSC_6093163 | PPAD...)
Show SMILES Cc1nc(N=Nc2ccc(cc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
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n/an/a 240n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50374559
PNG
(CHEMBL255349)
Show SMILES CCNC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COCC(O)=O)[C@H]2O[C@@H](O[C@@H]12)\C=C\c1ccccc1
Show InChI InChI=1S/C24H26N6O7/c1-2-25-24(33)29-21-18-22(27-12-26-21)30(13-28-18)23-20-19(15(35-23)10-34-11-16(31)32)36-17(37-20)9-8-14-6-4-3-5-7-14/h3-9,12-13,15,17,19-20,23H,2,10-11H2,1H3,(H,31,32)(H2,25,26,27,29,33)/b9-8+/t15-,17+,19-,20-,23-/m1/s1
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n/an/a 243n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay

Bioorg Med Chem Lett 18: 2167-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.038
BindingDB Entry DOI: 10.7270/Q2GM885R
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM50102299
PNG
(2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-p...)
Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H14N3O11PS2/c1-7-13(19)9(5-18)10(6-29(20,21)22)14(15-7)17-16-11-4-8(30(23,24)25)2-3-12(11)31(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
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n/an/a 280n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 12


(Homo sapiens (Human))		BDBM50371576
PNG
(CHEMBL1162164)
Show SMILES OP(O)(=O)OC[C@H]1O[C@H]([C@@H]2OC(O[C@H]12)C#Cc1ccccc1)n1cnc2c(NC(=O)Nc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C26H23N6O8P/c33-26(30-17-9-5-2-6-10-17)31-23-20-24(28-14-27-23)32(15-29-20)25-22-21(18(38-25)13-37-41(34,35)36)39-19(40-22)12-11-16-7-3-1-4-8-16/h1-10,14-15,18-19,21-22,25H,13H2,(H2,34,35,36)(H2,27,28,30,31,33)/t18-,19?,21-,22-,25-/m1/s1
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n/an/a 288n/an/an/an/an/an/a



Inspire Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay

J Med Chem 51: 1007-25 (2008)


Article DOI: 10.1021/jm701348d
BindingDB Entry DOI: 10.7270/Q2P55PB6
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50062291
PNG
(CHEMBL54116 | Phosphoric acid mono-[2-(6-methylami...)
Show SMILES CNc1ncnc2n(cnc12)C1OC(COP(O)(O)=O)CC1OP(O)(O)=O
Show InChI InChI=1S/C11H17N5O9P2/c1-12-9-8-10(14-4-13-9)16(5-15-8)11-7(25-27(20,21)22)2-6(24-11)3-23-26(17,18)19/h4-7,11H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)
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n/an/a 324n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP

J Med Chem 41: 183-90 (1998)


Article DOI: 10.1021/jm970433l
BindingDB Entry DOI: 10.7270/Q2SX6DWZ
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)		BDBM50102296
PNG
(2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-p...)
Show SMILES Cc1nc(N=Nc2cc(ccc2C(O)=O)C(O)=O)c(CP(O)(O)=O)c(C=O)c1O |w:5.5|
Show InChI InChI=1S/C16H14N3O9P/c1-7-13(21)10(5-20)11(6-29(26,27)28)14(17-7)19-18-12-4-8(15(22)23)2-3-9(12)16(24)25/h2-5,21H,6H2,1H3,(H,22,23)(H,24,25)(H2,26,27,28)
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n/an/a 330n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes

J Med Chem 44: 340-9 (2001)


BindingDB Entry DOI: 10.7270/Q2FN15HC
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50118229
PNG
(CHEMBL129841 | MRS 2179)
Show SMILES CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1
Show InChI InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1
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n/an/a 330n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP

J Med Chem 41: 183-90 (1998)


Article DOI: 10.1021/jm970433l
BindingDB Entry DOI: 10.7270/Q2SX6DWZ
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50118229
PNG
(CHEMBL129841 | MRS 2179)
Show SMILES CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1
Show InChI InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1
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n/an/a 331n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.

J Med Chem 42: 1625-38 (1999)


Article DOI: 10.1021/jm980657j
BindingDB Entry DOI: 10.7270/Q28C9WZM
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)		BDBM50118229
PNG
(CHEMBL129841 | MRS 2179)
Show SMILES CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1
Show InChI InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1
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National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts

J Med Chem 43: 829-42 (2000)


BindingDB Entry DOI: 10.7270/Q2474BJ3
More data for this
Ligand-Target Pair
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