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PubMed code 20394377

Compile data set for download or QSAR
Found 12 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 12


(Homo sapiens (Human))		BDBM50318031
PNG
(CHEMBL1097279 | cangrelor)
Show SMILES CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)C(Cl)(Cl)P([O-])([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/p-4/t8-,10-,11-,14-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor by [35S]GTPgammaS binding assay

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318031
PNG
(CHEMBL1097279 | cangrelor)
Show SMILES CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)C(Cl)(Cl)P([O-])([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/p-4/t8-,10-,11-,14-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of UDP-glucose-induced [35S]GTPgammaS binding after 30 mins...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318030
PNG
(((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-(methylamino)-9H...)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H18N5O13P3/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
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n/an/a 112n/an/an/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of UDP-glucose-induced [35S]GTPgammaS binding after 30 mins...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Homo sapiens (Human))		BDBM50318029
PNG
(CHEMBL1096400 | diammonium (2R,3S,5R)-2-[(hydrogen...)
Show SMILES CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1 |r|
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 508n/an/an/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 receptor by [35S]GTPgammaS binding assay

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318029
PNG
(CHEMBL1096400 | diammonium (2R,3S,5R)-2-[(hydrogen...)
Show SMILES CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1 |r|
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 508n/an/an/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of UDP-glucose-induced [35S]GTPgammaS binding after 30 mins...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318028
PNG
(CHEMBL1094760 | diammonium (2R,3S,5R)-5-(6-amino-2...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1 |r|
Show InChI InChI=1S/C10H14ClN5O9P2/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(25-27(20,21)22)5(24-6)2-23-26(17,18)19/h3-6H,1-2H2,(H2,12,14,15)(H2,17,18,19)(H2,20,21,22)/t4-,5+,6+/m0/s1
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n/an/a 582n/an/an/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of UDP-glucose-induced [35S]GTPgammaS binding after 30 mins...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318026
PNG
(((2R,3S,4R,5R)-5-(6-(cyclopentylamino)-9H-purin-9-...)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H24N5O13P3/c21-11-9(5-30-35(26,27)33-36(28,29)32-34(23,24)25)31-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,26,27)(H,28,29)(H,16,17,19)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 1.40n/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration ass...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318022
PNG
(CHEMBL1096401 | uridine diphosphate trisodium salt)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1
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n/an/an/an/a 1.14E+3n/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration ass...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318027
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(phenylethynyl)-9H-pur...)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C18H20N5O13P3/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(25)14(24)11(34-18)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h1-5,9,11,14-15,18,24-25H,8H2,(H,29,30)(H,31,32)(H2,19,21,22)(H2,26,27,28)/t11-,14-,15-,18-/m1/s1
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n/an/an/an/a 0.0360n/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration ass...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318025
PNG
(((2R,3S,4R,5R)-5-(6-chloro-4-(methylamino)-1H-imid...)
Show SMILES CNc1nc(Cl)cc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H18ClN4O13P3/c1-14-11-8-5(2-7(13)16-11)17(4-15-8)12-10(19)9(18)6(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,6,9-10,12,18-19H,3H2,1H3,(H,14,16)(H,23,24)(H,25,26)(H2,20,21,22)/t6-,9-,10-,12-/m1/s1
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n/an/an/an/a 1.70n/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration ass...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50306710
PNG
(((2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-3...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13IN2O12P2/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(23-8)2-22-26(20,21)24-25(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
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n/an/an/an/a 945n/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration ass...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
Uracil nucleotide/cysteinyl leukotriene receptor


(Homo sapiens (Human))		BDBM50318024
PNG
(((2R,3S,4R,5R)-5-(2-chloro-6-(methylamino)-9H-puri...)
Show SMILES CNc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H17ClN5O13P3/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(19)6(18)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-19H,2H2,1H3,(H,23,24)(H,25,26)(H,13,15,16)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 11n/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration ass...

J Med Chem 53: 3489-501 (2010)


Article DOI: 10.1021/jm901691y
BindingDB Entry DOI: 10.7270/Q28C9WFW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%