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Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with Target = 'P2X purinoceptor 1' AND taxid = 10116   
Target
(Institution)
LigandTarget
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)
BDBM50000029
PNG
(4-Methyl-8-{4-methyl-3-[3-(3-{3-[2-methyl-5-(4,6,8...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6
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50n/an/an/an/an/an/an/an/a



Biocentre Niederursel

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 362: 340-50 (2000)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM85682
PNG
(CAS_5311315 | NF279 | NSC_5311315)
Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)Nc5ccc(cc5)C(=O)Nc5ccc(cc5)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)cc4)cc3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C49H36N6O23S6/c56-45(50-29-9-1-27(2-10-29)47(58)54-37-17-19-39(81(67,68)69)35-21-33(79(61,62)63)23-41(43(35)37)83(73,74)75)25-5-13-31(14-6-25)52-49(60)53-32-15-7-26(8-16-32)46(57)51-30-11-3-28(4-12-30)48(59)55-38-18-20-40(82(70,71)72)36-22-34(80(64,65)66)24-42(44(36)38)84(76,77)78/h1-24H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/p-6
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1.00E+3n/an/an/an/an/an/an/an/a



Biocentre Niederursel

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 362: 340-50 (2000)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM85730
PNG
(CAS_5311313 | NF023 | NSC_5311313)
Show SMILES [O-]S(=O)(=O)c1cc(c2c(Nc3cccc(NC(=O)Nc4cccc(Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)ccc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C33H26N4O19S6/c38-33(36-19-5-1-3-17(11-19)34-25-7-9-27(59(45,46)47)23-13-21(57(39,40)41)15-29(31(23)25)61(51,52)53)37-20-6-2-4-18(12-20)35-26-8-10-28(60(48,49)50)24-14-22(58(42,43)44)16-30(32(24)26)62(54,55)56/h1-16,34-35H,(H2,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-6
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1.00E+3n/an/an/an/an/an/an/an/a



Biocentre Niederursel

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 362: 340-50 (2000)

More data for this
Ligand-Target Pair
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
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)

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
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)

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
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)

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
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)

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
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)

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
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)

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
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)

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
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)

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
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 43n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X1 receptor expressed in Xenopus oocytes assessed as ion flux stimulation


Eur J Med Chem 70: 811-30 (2013)

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
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)

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
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)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50336781
PNG
(CHEMBL1672104 | Disodium 1-Amino-4-[3-(4,6-dichlor...)
Show SMILES Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Cl)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)/p-2
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n/an/a 422n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against rat P2X1 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current b...


J Med Chem 54: 817-30 (2012)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118245
PNG
(CHEMBL133572 | MG 40-3)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)27-9-5-6-12(14(7-9)40(34,35)36)28-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,28H,26H2,(H,34,35,36)(H,37,38,39)(H,27,29,30,31)/p-2
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n/an/a 1.60E+3n/an/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)

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/a 7.50E+3n/an/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) from rat vas deferens


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118218
PNG
(CHEMBL131271 | Disodium 1-amino-4-[4-(4,6-dichloro...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-6-5-9(7-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)/p-2
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n/an/a 8.80E+3n/an/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)

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/a 9.60E+3n/an/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) from rat vas deferens


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50064801
PNG
(2-(4,7-Dihydroxy-3-methyl-7-oxo-5,9-dihydro-6,8-di...)
Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c2COP(O)(=O)OCc2c1O
Show InChI InChI=1S/C14H14N3O11PS2/c1-7-13(18)9-5-27-29(19,20)28-6-10(9)14(15-7)17-16-11-4-8(30(21,22)23)2-3-12(11)31(24,25)26/h2-4,18H,5-6H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)
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n/an/a 1.02E+4n/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)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50064801
PNG
(2-(4,7-Dihydroxy-3-methyl-7-oxo-5,9-dihydro-6,8-di...)
Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c2COP(O)(=O)OCc2c1O
Show InChI InChI=1S/C14H14N3O11PS2/c1-7-13(18)9-5-27-29(19,20)28-6-10(9)14(15-7)17-16-11-4-8(30(21,22)23)2-3-12(11)31(24,25)26/h2-4,18H,5-6H2,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)
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n/an/a 1.02E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes.


J Med Chem 41: 2201-6 (1998)

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
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 4.25E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes.


J Med Chem 41: 2201-6 (1998)

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
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 9.85E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes.


J Med Chem 41: 2201-6 (1998)

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
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/an/an/a 43n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50064803
PNG
(3-Methyl-7-oxo-5,9-dihydro-6,8-dioxa-2-aza-7lambda...)
Show SMILES Cc1ncc2COP(O)(=O)OCc2c1O
Show InChI InChI=1S/C8H10NO5P/c1-5-8(10)7-4-14-15(11,12)13-3-6(7)2-9-5/h2,10H,3-4H2,1H3,(H,11,12)
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n/an/an/an/a 1.02E+4n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118216
PNG
((4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl di...)
Show SMILES Cc1ncc(COP(O)(O)=O)c(C=O)c1O
Show InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
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n/an/an/an/a 3.00E+3n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)


J Med Chem 45: 4057-93 (2002)

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)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118222
PNG
(MRS 2257)
Show SMILES Cc1nc(N=Nc2cc(CP(O)([O-])=O)cc(CP(O)([O-])=O)c2)c(COP(O)(O)=O)c(C=O)c1O
Show InChI InChI=1S/C16H20N3O12P3/c1-9-15(21)13(5-20)14(6-31-34(28,29)30)16(17-9)19-18-12-3-10(7-32(22,23)24)2-11(4-12)8-33(25,26)27/h2-5,21H,6-8H2,1H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/p-2
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n/an/an/an/a 5n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM,expressed in Xenopus oocytes


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118226
PNG
(CHEMBL337062 | PAPET-ATP)
Show SMILES Nc1ccc(CCSc2nc(N)c3ncn([C@@H]4O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]4O)c3n2)cc1
Show InChI InChI=1S/C18H25N6O13P3S/c19-10-3-1-9(2-4-10)5-6-41-18-22-15(20)12-16(23-18)24(8-21-12)17-14(26)13(25)11(35-17)7-34-39(30,31)37-40(32,33)36-38(27,28)29/h1-4,8,11,13-14,17,25-26H,5-7,19H2,(H,30,31)(H,32,33)(H2,20,22,23)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
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n/an/an/an/a 98n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM,expressed in Xenopus oocytes


J Med Chem 45: 4057-93 (2002)

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)

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
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/an/an/a 99n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM,expressed in Xenopus oocytes


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118215
PNG
(CHEMBL1628528 | Ip5I)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Show InChI InChI=1S/C20H27N8O24P5/c29-11-7(47-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)33)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(30)14(32)20(48-8)28-6-26-10-16(28)22-4-24-18(10)34/h3-8,11-14,19-20,29-32H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,21,23,33)(H,22,24,34)/t7-,8+,11-,12+,13-,14+,19-,20-/m1/s1
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n/an/an/an/a 1.5n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50064803
PNG
(3-Methyl-7-oxo-5,9-dihydro-6,8-dioxa-2-aza-7lambda...)
Show SMILES Cc1ncc2COP(O)(=O)OCc2c1O
Show InChI InChI=1S/C8H10NO5P/c1-5-8(10)7-4-14-15(11,12)13-3-6(7)2-9-5/h2,10H,3-4H2,1H3,(H,11,12)
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n/an/an/an/a 5.90E+3n/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)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118244
PNG
(CHEMBL131091 | PPNDS)
Show SMILES Cc1nc(N=Nc2cc(c3cc(cc(c3c2)S(O)(=O)=O)[N+]([O-])=O)S(O)(=O)=O)c(CO[P+](O)(O)[O-])c(C=O)c1O
Show InChI InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)
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n/an/an/an/a 14n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50336799
PNG
(5,5',5''-[1,3,6-naphthalenetriyltris(sulfonylimino...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
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n/an/an/an/a 1.00E+3n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM,expressed in Xenopus oocytes


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50064803
PNG
(3-Methyl-7-oxo-5,9-dihydro-6,8-dioxa-2-aza-7lambda...)
Show SMILES Cc1ncc2COP(O)(=O)OCc2c1O
Show InChI InChI=1S/C8H10NO5P/c1-5-8(10)7-4-14-15(11,12)13-3-6(7)2-9-5/h2,10H,3-4H2,1H3,(H,11,12)
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n/an/an/an/a 5.90E+3n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes.


J Med Chem 41: 2201-6 (1998)

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)

More data for this
Ligand-Target Pair
P2X purinoceptor 1


(RAT)
BDBM50118240
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(hexylthio)-9H-purin-9...)
Show SMILES CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H26N5O7PS/c1-2-3-4-5-6-30-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(28-15)7-27-29(24,25)26/h8-9,11-12,15,22-23H,2-7H2,1H3,(H2,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
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PubMed
n/an/an/an/a 840n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM,expressed in Xenopus oocytes


J Med Chem 45: 4057-93 (2002)

More data for this
Ligand-Target Pair