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Compile Data Set for Download or QSAR

Found 47 hits of kd data for polymerid = 49000976,49000978,49000979,49000981,49000983,49000985,50000466,50000724,50000725,50000731   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404077
PNG
(CHEMBL340983)
Show SMILES COc1ccc(Cl)c(c1)C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H24ClNO2/c1-23-15-2-3-17(20)16(7-15)18(22)21-11-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,22)
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n/an/an/a 1.58n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404091
PNG
(CHEMBL441479)
Show SMILES Clc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl
Show InChI InChI=1S/C18H21Cl2NO/c19-15-3-1-2-14(16(15)20)17(22)21-10-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10H2,(H,21,22)
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n/an/an/a 1.58n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50126720
PNG
((S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-ox...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1C)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H37N5O6S2/c1-28-7-3-4-10-35(28)43-21-23-44(24-22-43)39(45)36(42(2)51(46,47)37-11-5-8-30-26-40-19-17-33(30)37)25-29-13-15-32(16-14-29)50-52(48,49)38-12-6-9-31-27-41-20-18-34(31)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1
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n/an/an/a 3.60n/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Equilibrium constant for P2X purinoceptor 7 expressed in HEK 293 cells at 1 uM


Bioorg Med Chem Lett 14: 5709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.095
BindingDB Entry DOI: 10.7270/Q2ZW1KCM
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50126720
PNG
((S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-ox...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1C)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C39H37N5O6S2/c1-28-7-3-4-10-35(28)43-21-23-44(24-22-43)39(45)36(42(2)51(46,47)37-11-5-8-30-26-40-19-17-33(30)37)25-29-13-15-32(16-14-29)50-52(48,49)38-12-6-9-31-27-41-20-18-34(31)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1
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n/an/an/a 3.60n/an/an/an/an/a



Università di Ferrara

Curated by ChEMBL


Assay Description
Maximum binding affinity towards P2X purinoceptor 7 expressed in HEK 293 cells


Bioorg Med Chem Lett 14: 5709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.095
BindingDB Entry DOI: 10.7270/Q2ZW1KCM
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411437
PNG
(CHEMBL392559)
Show SMILES Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H32ClN3O/c25-22-2-1-15(12-28-13-19-7-20(28)11-26-19)6-21(22)23(29)27-14-24-8-16-3-17(9-24)5-18(4-16)10-24/h1-2,6,16-20,26H,3-5,7-14H2,(H,27,29)/t16?,17?,18?,19-,20-,24?/m0/s1
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n/an/an/a 5.01n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50225551
PNG
(CHEMBL392378 | N-adamantan-1-ylmethyl-2-chloro-5-(...)
Show SMILES Clc1ccc(NC2CCCNC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H32ClN3O/c24-21-4-3-18(27-19-2-1-5-25-13-19)9-20(21)22(28)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-4,9,15-17,19,25,27H,1-2,5-8,10-14H2,(H,26,28)
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n/an/an/a 5.01n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404086
PNG
(CHEMBL341226)
Show SMILES COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C
Show InChI InChI=1S/C20H27NO2/c1-13-17(4-3-5-18(13)23-2)21-19(22)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h3-5,14-16H,6-12H2,1-2H3,(H,21,22)
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n/an/an/a 5.01n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404089
PNG
(CHEMBL131162)
Show SMILES Clc1ccc(Cl)c(c1)C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H21Cl2NO/c19-14-1-2-16(20)15(6-14)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)
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n/an/an/a 5.01n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411443
PNG
(CHEMBL235357)
Show SMILES Clc1ccc(O[C@@H]2CCCNC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H31ClN2O2/c24-21-4-3-18(28-19-2-1-5-25-13-19)9-20(21)22(27)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-4,9,15-17,19,25H,1-2,5-8,10-14H2,(H,26,27)/t15?,16?,17?,19-,23?/m1/s1
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n/an/an/a 6.31n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50225550
PNG
(CHEMBL392558 | N-adamantan-1-ylmethyl-2-chloro-5-p...)
Show SMILES Clc1ccc(CC2CCCNC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33ClN2O/c25-22-4-3-16(6-17-2-1-5-26-14-17)10-21(22)23(28)27-15-24-11-18-7-19(12-24)9-20(8-18)13-24/h3-4,10,17-20,26H,1-2,5-9,11-15H2,(H,27,28)
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n/an/an/a 6.31n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404085
PNG
(CHEMBL336619)
Show SMILES Clc1ccccc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H22ClNO/c19-16-4-2-1-3-15(16)17(21)20-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)
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n/an/an/a 7.94n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404090
PNG
(CHEMBL424451)
Show SMILES COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C20H27NO2/c1-13-3-4-17(23-2)8-18(13)21-19(22)12-20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,14-16H,5-7,9-12H2,1-2H3,(H,21,22)
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n/an/an/a 10n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411442
PNG
(CHEMBL235579)
Show SMILES Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H31ClN2O2/c24-21-4-3-18(28-19-2-1-5-25-13-19)9-20(21)22(27)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-4,9,15-17,19,25H,1-2,5-8,10-14H2,(H,26,27)/t15?,16?,17?,19-,23?/m0/s1
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n/an/an/a 10n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411429
PNG
(CHEMBL235789)
Show SMILES Clc1ccc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H32ClN3O/c24-21-2-1-16(14-27-5-3-25-4-6-27)10-20(21)22(28)26-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-2,10,17-19,25H,3-9,11-15H2,(H,26,28)
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n/an/an/a 10n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411436
PNG
(CHEMBL235581)
Show SMILES Clc1ccc(CC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33ClN2O/c25-22-2-1-17(7-16-3-5-26-6-4-16)11-21(22)23(28)27-15-24-12-18-8-19(13-24)10-20(9-18)14-24/h1-2,11,16,18-20,26H,3-10,12-15H2,(H,27,28)
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n/an/an/a 15.8n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM50225552
PNG
(CHEMBL235393 | N-adamantan-1-ylmethyl-2-methyl-5-(...)
Show SMILES Cc1ccc(cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)N1CC2CNCC(C1)O2
Show InChI InChI=1S/C26H35N3O3/c1-16-2-3-20(25(31)29-13-21-11-27-12-22(14-29)32-21)7-23(16)24(30)28-15-26-8-17-4-18(9-26)6-19(5-17)10-26/h2-3,7,17-19,21-22,27H,4-6,8-15H2,1H3,(H,28,30)
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n/an/an/a 15.8n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411444
PNG
(CHEMBL393348)
Show SMILES Clc1ccc(cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)C1CCNCC1
Show InChI InChI=1S/C23H31ClN2O/c24-21-2-1-19(18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27)
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n/an/an/a 15.8n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411428
PNG
(CHEMBL393384)
Show SMILES Clc1ccc(OC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H31ClN2O2/c24-21-2-1-19(28-18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27)
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n/an/an/a 15.8n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404073
PNG
(CHEMBL128101)
Show SMILES Clc1ccccc1C(=O)NCCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H24ClNO/c20-17-4-2-1-3-16(17)18(22)21-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2,(H,21,22)
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n/an/an/a 15.8n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404070
PNG
(CHEMBL338117)
Show SMILES Oc1csc(=O)n1C(CCc1ccncc1)COc1ccc(cc1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H21N3O5S/c28-23-16-33-24(29)26(23)21(7-4-17-10-12-25-13-11-17)15-32-22-8-5-18(6-9-22)19-2-1-3-20(14-19)27(30)31/h1-3,5-6,8-14,16,21,28H,4,7,15H2
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n/an/an/a 19.9n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM50411440
PNG
(CHEMBL235392)
Show SMILES Clc1ccc(CN2CC3CNCC(C2)O3)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C25H34ClN3O2/c26-23-2-1-16(12-29-13-20-10-27-11-21(14-29)31-20)6-22(23)24(30)28-15-25-7-17-3-18(8-25)5-19(4-17)9-25/h1-2,6,17-21,27H,3-5,7-15H2,(H,28,30)
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n/an/an/a 25.1n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzylATP-induced changes in plasma membrane pore formati...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411439
PNG
(CHEMBL235580)
Show SMILES Clc1ccc(NC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H32ClN3O/c24-21-2-1-19(27-18-3-5-25-6-4-18)10-20(21)22(28)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25,27H,3-9,11-14H2,(H,26,28)
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n/an/an/a 25.1n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411431
PNG
(CHEMBL393717)
Show SMILES Clc1ccc(cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)N1CCNCC1
Show InChI InChI=1S/C22H30ClN3O/c23-20-2-1-18(26-5-3-24-4-6-26)10-19(20)21(27)25-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-2,10,15-17,24H,3-9,11-14H2,(H,25,27)
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n/an/an/a 31.6n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404071
PNG
(CHEMBL128634)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(OCC(CCc2ccncc2)N2C(=O)CCCC2=O)cc1
Show InChI InChI=1S/C26H25N3O5/c30-25-5-2-6-26(31)28(25)23(10-7-19-13-15-27-16-14-19)18-34-24-11-8-20(9-12-24)21-3-1-4-22(17-21)29(32)33/h1,3-4,8-9,11-17,23H,2,5-7,10,18H2
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n/an/an/a 31.6n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50414272
PNG
(CHEMBL564463)
Show SMILES O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
Show InChI InChI=1S/C18H23NO/c20-17(19-16-4-2-1-3-5-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2,(H,19,20)
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n/an/an/a 39.8n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50409686
PNG
(CHEMBL173068)
Show SMILES CNc1nc(C)nc2n(cnc12)C1CC(OP(O)(O)=O)C(COP(O)(O)=O)O1
Show InChI InChI=1S/C12H19N5O9P2/c1-6-15-11(13-2)10-12(16-6)17(5-14-10)9-3-7(26-28(21,22)23)8(25-9)4-24-27(18,19)20/h5,7-9H,3-4H2,1-2H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)
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n/an/an/a 77.6n/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
pA2 value was evaluated against P2Y purinoceptor 1


J Med Chem 45: 962-72 (2002)


Article DOI: 10.1021/jm0104062
BindingDB Entry DOI: 10.7270/Q2ST7QK0
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
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/an/a 109n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human P2Y1 receptor


Bioorg Med Chem Lett 18: 3338-43 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.028
BindingDB Entry DOI: 10.7270/Q2X34Z95
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411430
PNG
(CHEMBL235791)
Show SMILES Clc1cc(CN2CCCCC2)ccc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33ClN2O/c25-22-11-17(15-27-6-2-1-3-7-27)4-5-21(22)23(28)26-16-24-12-18-8-19(13-24)10-20(9-18)14-24/h4-5,11,18-20H,1-3,6-10,12-16H2,(H,26,28)
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n/an/an/a 126n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404074
PNG
(CHEMBL337873)
Show SMILES Clc1ccc(C(=O)NCC23CC4CC(C2)CC(CNC(=O)c2ccc(Cl)cc2Cl)(C4)C3)c(Cl)c1
Show InChI InChI=1S/C26H26Cl4N2O2/c27-17-1-3-19(21(29)6-17)23(33)31-13-25-8-15-5-16(9-25)11-26(10-15,12-25)14-32-24(34)20-4-2-18(28)7-22(20)30/h1-4,6-7,15-16H,5,8-14H2,(H,31,33)(H,32,34)
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n/an/an/a 126n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404072
PNG
(AZ-11645373 | CHEMBL335550)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(OCC(CCc2ccncc2)N2C(=O)CCC2=O)cc1
Show InChI InChI=1S/C25H23N3O5/c29-24-10-11-25(30)27(24)22(7-4-18-12-14-26-15-13-18)17-33-23-8-5-19(6-9-23)20-2-1-3-21(16-20)28(31)32/h1-3,5-6,8-9,12-16,22H,4,7,10-11,17H2
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n/an/an/a 126n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50414329
PNG
(CHEMBL336545)
Show SMILES Cc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H25NO/c1-13-4-2-3-5-17(13)20-18(21)12-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-12H2,1H3,(H,20,21)
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n/an/an/a 158n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411434
PNG
(CHEMBL235790)
Show SMILES Clc1c(CN2CCCCC2)cccc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33ClN2O/c25-22-20(15-27-7-2-1-3-8-27)5-4-6-21(22)23(28)26-16-24-12-17-9-18(13-24)11-19(10-17)14-24/h4-6,17-19H,1-3,7-16H2,(H,26,28)
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n/an/an/a 200n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411435
PNG
(CHEMBL236860)
Show SMILES Clc1cnc(OC2CCCNC2)nc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H29ClN4O2/c22-17-11-24-20(28-16-2-1-3-23-10-16)26-18(17)19(27)25-12-21-7-13-4-14(8-21)6-15(5-13)9-21/h11,13-16,23H,1-10,12H2,(H,25,27)
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n/an/an/a 251n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
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/an/a 282n/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
pA2 value was evaluated against P2Y purinoceptor 1


J Med Chem 45: 962-72 (2002)


Article DOI: 10.1021/jm0104062
BindingDB Entry DOI: 10.7270/Q2ST7QK0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411432
PNG
(CHEMBL236859)
Show SMILES Cc1sc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H33N3OS/c1-15-20(9-19(27-15)13-25-4-2-23-3-5-25)21(26)24-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,16-18,23H,2-8,10-14H2,1H3,(H,24,26)
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n/an/an/a 316n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404076
PNG
(CHEMBL337419)
Show SMILES Clc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)c1
Show InChI InChI=1S/C18H21Cl2NO/c19-14-1-2-15(16(20)6-14)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)
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n/an/an/a 398n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118237
PNG
(CHEMBL130059 | Uniblue A)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc(c2)S(=O)(=O)C=C)cc1S([O-])(=O)=O
Show InChI InChI=1S/C22H16N2O7S2/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26/h2-11,24H,1,23H2,(H,29,30,31)/p-1
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n/an/an/a 800n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Dissociation constant at P2X purinoceptor 1 from guinea pig taenia coli


J Med Chem 45: 4057-93 (2002)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118211
PNG
(Acid Blue 129 | CHEMBL133576 | cid_23675739 | sodi...)
Show SMILES Cc1cc(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S([O-])(=O)=O)c(C)c1
Show InChI InChI=1S/C23H20N2O5S/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27/h4-10,25H,24H2,1-3H3,(H,28,29,30)/p-1
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n/an/an/a 1.40E+3n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Dissociative constant at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli


J Med Chem 45: 4057-93 (2002)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411441
PNG
(CHEMBL393821)
Show SMILES Cc1nnc(OC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H32N4O2/c1-14-19(9-20(26-25-14)28-18-2-4-23-5-3-18)21(27)24-13-22-10-15-6-16(11-22)8-17(7-15)12-22/h9,15-18,23H,2-8,10-13H2,1H3,(H,24,27)
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n/an/an/a 1.58E+3n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118231
PNG
(CHEMBL134193 | Cibachron Blue 3GA)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S([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(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)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/an/a 1.60E+3n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Dissociation constant of the copound at P2X purinoceptor 1 (P2X1) from rat vas deferens was reported


J Med Chem 45: 4057-93 (2002)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118231
PNG
(CHEMBL134193 | Cibachron Blue 3GA)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S([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(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)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/an/a 2.90E+3n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli


J Med Chem 45: 4057-93 (2002)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118234
PNG
(CHEMBL129904 | MRS 2160)
Show SMILES Cc1nc(N=Nc2ccc(C(O)=O)c(Cl)c2)c(COP(O)(O)=O)c(C=O)c1O
Show InChI InChI=1S/C15H13ClN3O8P/c1-7-13(21)10(5-20)11(6-27-28(24,25)26)14(17-7)19-18-8-2-3-9(15(22)23)12(16)4-8/h2-5,21H,6H2,1H3,(H,22,23)(H2,24,25,26)
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n/an/an/a 2.90E+3n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli


J Med Chem 45: 4057-93 (2002)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50404094
PNG
(CHEMBL336517)
Show SMILES Clc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H24ClN/c19-17-4-2-1-3-16(17)11-20-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,20H,5-12H2
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n/an/an/a 3.98E+3n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake


J Med Chem 52: 3123-41 (2009)


Article DOI: 10.1021/jm801528x
BindingDB Entry DOI: 10.7270/Q2251KDR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411438
PNG
(CHEMBL427851)
Show SMILES Cc1oc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H33N3O2/c1-15-20(9-19(27-15)13-25-4-2-23-3-5-25)21(26)24-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,16-18,23H,2-8,10-14H2,1H3,(H,24,26)
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n/an/an/a>1.00E+4n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50411433
PNG
(CHEMBL236006)
Show SMILES Clc1cccc(OC2CCNCC2)c1C(=O)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H31ClN2O2/c24-19-2-1-3-20(28-18-4-6-25-7-5-18)21(19)22(27)26-14-23-11-15-8-16(12-23)10-17(9-15)13-23/h1-3,15-18,25H,4-14H2,(H,26,27)
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n/an/an/a>1.00E+4n/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore fo...


J Med Chem 50: 5882-5 (2007)


Article DOI: 10.1021/jm700949w
BindingDB Entry DOI: 10.7270/Q2HQ3ZM9
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118237
PNG
(CHEMBL130059 | Uniblue A)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc(c2)S(=O)(=O)C=C)cc1S([O-])(=O)=O
Show InChI InChI=1S/C22H16N2O7S2/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26/h2-11,24H,1,23H2,(H,29,30,31)/p-1
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n/an/an/a>1.00E+5n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Dissociation constant at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli


J Med Chem 45: 4057-93 (2002)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118211
PNG
(Acid Blue 129 | CHEMBL133576 | cid_23675739 | sodi...)
Show SMILES Cc1cc(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S([O-])(=O)=O)c(C)c1
Show InChI InChI=1S/C23H20N2O5S/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27/h4-10,25H,24H2,1-3H3,(H,28,29,30)/p-1
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n/an/an/a>1.00E+5n/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P2X1) like receptor from rat vas deferens


J Med Chem 45: 4057-93 (2002)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair