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Compile Data Set for Download or QSAR

Found 84 hits Enz. Inhib. hit(s) with Target = 'P2X purinoceptor 1'   
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)
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
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
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
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)


BindingDB Entry DOI: 10.7270/Q2CF9NPR
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM50171290
PNG
(5-(4-Bromo-phenyl)-1-(2,4-dichloro-phenyl)-4-ethyl...)
Show SMILES CCc1c(nn(c1-c1ccc(Br)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
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1.00E+3n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 905-14 (2004)


Article DOI: 10.1124/jpet.104.067884
BindingDB Entry DOI: 10.7270/Q2RR1WTX
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
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)


BindingDB Entry DOI: 10.7270/Q2CF9NPR
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)


BindingDB Entry DOI: 10.7270/Q2CF9NPR
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)


BindingDB Entry DOI: 10.7270/Q2CF9NPR
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM21280
PNG
(5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)met...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2[C@@]3(C)CCC(C3)C2(C)C)cc1
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22?,27?,29-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 284: 644-50 (1998)


Article DOI: 10.1021/acschembio.5b00817
BindingDB Entry DOI: 10.7270/Q2D50KHT
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
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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>1.00E+4n/an/an/an/an/an/an/an/a



Biocentre Niederursel

Curated by PDSP Ki Database




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


BindingDB Entry DOI: 10.7270/Q2CF9NPR
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(Mus musculus)
BDBM50444418
PNG
(CHEMBL3091606)
Show SMILES Cc1nc(\C=C\c2ccccc2)c(C(O)=O)c(C(O)=O)c1O
Show InChI InChI=1S/C16H13NO5/c1-9-14(18)13(16(21)22)12(15(19)20)11(17-9)8-7-10-5-3-2-4-6-10/h2-8,18H,1H3,(H,19,20)(H,21,22)/b8-7+
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n/an/a 768n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated fo...


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


Article DOI: 10.1016/j.ejmech.2013.10.026
BindingDB Entry DOI: 10.7270/Q2M61MQH
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(Mus musculus)
BDBM50444432
PNG
(CHEMBL3091610)
Show SMILES Cc1nc(CCc2ccc(cc2)C(O)=O)c(C(O)=O)c(C(O)=O)c1O
Show InChI InChI=1S/C17H15NO7/c1-8-14(19)13(17(24)25)12(16(22)23)11(18-8)7-4-9-2-5-10(6-3-9)15(20)21/h2-3,5-6,19H,4,7H2,1H3,(H,20,21)(H,22,23)(H,24,25)
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n/an/a 267n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated fo...


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


Article DOI: 10.1016/j.ejmech.2013.10.026
BindingDB Entry DOI: 10.7270/Q2M61MQH
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM50445214
PNG
(CHEMBL3104636)
Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at P2X1 receptor in HEK293 cells assessed as alpha, beta-methylene ATP-induced calcium flux by FLIPR assay


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM50422739
PNG
(CHEMBL413145)
Show SMILES [O-]S(=O)(=O)c1cc(c2c(NC(=O)c3ccc(F)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5F)C(=O)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/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(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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n/an/a 63n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibitory concentration against human P2X purinoceptor 1 expressed in Xenopus laevis oocytes


J Med Chem 48: 7040-8 (2005)


Article DOI: 10.1021/jm050301p
BindingDB Entry DOI: 10.7270/Q2JM2BZ7
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM50415550
PNG
(CHEMBL599760 | Ro-85)
Show SMILES C[C@H](CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1
Show InChI InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25(3)22(18)30-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,29)/t15-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at P2X1 receptor


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM50415563
PNG
(CHEMBL605325)
Show SMILES CCCc1nc(oc1C(=O)NC(C)CN1CCN(CC1)c1ncccn1)-c1ccccc1
Show InChI InChI=1S/C24H30N6O2/c1-3-8-20-21(32-23(28-20)19-9-5-4-6-10-19)22(31)27-18(2)17-29-13-15-30(16-14-29)24-25-11-7-12-26-24/h4-7,9-12,18H,3,8,13-17H2,1-2H3,(H,27,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at P2X1 receptor


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
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/a 1.00E+4n/an/an/an/an/an/a



Gwangju Institute of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity at P2X1 receptor (unknown origin)


Bioorg Med Chem 21: 2643-50 (2013)


Article DOI: 10.1016/j.bmc.2013.01.073
BindingDB Entry DOI: 10.7270/Q2DF6SK7
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(Mus musculus)
BDBM50433071
PNG
(CHEMBL2376118)
Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CCC(O)=O)c(C=O)c1O
Show InChI InChI=1S/C17H15N3O6/c1-9-15(24)13(8-21)12(6-7-14(22)23)16(18-9)20-19-11-4-2-10(3-5-11)17(25)26/h2-5,8,24H,6-7H2,1H3,(H,22,23)(H,25,26)
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n/an/a 130n/an/an/an/an/an/a



Gwangju Institute of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...


Bioorg Med Chem 21: 2643-50 (2013)


Article DOI: 10.1016/j.bmc.2013.01.073
BindingDB Entry DOI: 10.7270/Q2DF6SK7
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(Mus musculus)
BDBM50433072
PNG
(CHEMBL2376126)
Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(CCC(O)=O)c(C=O)c1O
Show InChI InChI=1S/C16H15N3O10S2/c1-8-15(23)11(7-20)10(3-5-14(21)22)16(17-8)19-18-12-6-9(30(24,25)26)2-4-13(12)31(27,28)29/h2,4,6-7,23H,3,5H2,1H3,(H,21,22)(H,24,25,26)(H,27,28,29)
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n/an/a 71n/an/an/an/an/an/a



Gwangju Institute of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...


Bioorg Med Chem 21: 2643-50 (2013)


Article DOI: 10.1016/j.bmc.2013.01.073
BindingDB Entry DOI: 10.7270/Q2DF6SK7
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(Mus musculus)
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 31n/an/an/an/an/an/a



Gwangju Institute of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...


Bioorg Med Chem 21: 2643-50 (2013)


Article DOI: 10.1016/j.bmc.2013.01.073
BindingDB Entry DOI: 10.7270/Q2DF6SK7
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM50015276
PNG
(CHEMBL3263056 | US9428504, 166 | US9428504, 167)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)CC1
Show InChI InChI=1S/C30H32Cl2N6O2S/c1-29(2,3)16-37-14-12-30(13-15-37)17-38(25-22(39)10-8-18(31)24(25)30)21-7-5-4-6-19(21)33-27(40)36-28-34-20-9-11-23(32)35-26(20)41-28/h4-11,39H,12-17H2,1-3H3,(H2,33,34,36,40)
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n/an/a 180n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at P2X1 receptor (unknown origin) by FLIPR assay


Bioorg Med Chem Lett 24: 1294-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.066
BindingDB Entry DOI: 10.7270/Q20G3MQF
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)


Article DOI: 10.1021/jm980183o
BindingDB Entry DOI: 10.7270/Q2DB80ZC
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)


Article DOI: 10.1021/jm980183o
BindingDB Entry DOI: 10.7270/Q2DB80ZC
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)


Article DOI: 10.1021/jm980183o
BindingDB Entry DOI: 10.7270/Q2DB80ZC
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)


Article DOI: 10.1021/jm980183o
BindingDB Entry DOI: 10.7270/Q2DB80ZC
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)


Article DOI: 10.1021/jm9904203
BindingDB Entry DOI: 10.7270/Q2FN15HC
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)


Article DOI: 10.1021/jm9904203
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
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)


Article DOI: 10.1021/jm9904203
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
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)


Article DOI: 10.1021/jm9904203
BindingDB Entry DOI: 10.7270/Q2FN15HC
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)


Article DOI: 10.1021/jm9904203
BindingDB Entry DOI: 10.7270/Q2FN15HC
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)


Article DOI: 10.1021/jm9904203
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
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)


Article DOI: 10.1021/jm9904203
BindingDB Entry DOI: 10.7270/Q2FN15HC
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)


Article DOI: 10.1021/jm9904203
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
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)


Article DOI: 10.1021/jm9904203
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
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)


Article DOI: 10.1021/jm9904203
BindingDB Entry DOI: 10.7270/Q2FN15HC
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)


Article DOI: 10.1021/jm9904203
BindingDB Entry DOI: 10.7270/Q2FN15HC
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)


Article DOI: 10.1021/jm9904203
BindingDB Entry DOI: 10.7270/Q2FN15HC
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)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
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)


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


(HUMAN)
BDBM50168286
PNG
(1H-Benzoimidazole-2-carboxylic acid [(R)-1-((1S,2R...)
Show SMILES O[C@H]([C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cscn1)NC(=O)c1nc2ccccc2[nH]1)[C@@H](O)C1CC1
Show InChI InChI=1S/C27H35N5O4S/c33-23(17-10-11-17)24(34)21(12-16-6-2-1-3-7-16)31-26(35)22(13-18-14-37-15-28-18)32-27(36)25-29-19-8-4-5-9-20(19)30-25/h4-5,8-9,14-17,21-24,33-34H,1-3,6-7,10-13H2,(H,29,30)(H,31,35)(H,32,36)/t21-,22+,23-,24+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibitory concentration against human P2X purinoreceptor 1 (hP2X1) expressed in CHO-K1 cells


Bioorg Med Chem Lett 15: 3292-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.049
BindingDB Entry DOI: 10.7270/Q2GX4B38
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM50257829
PNG
(2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
Show InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at P2X1 receptor up to 10 uM


Bioorg Med Chem Lett 19: 1632-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.097
BindingDB Entry DOI: 10.7270/Q2DN44ZM
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(HUMAN)
BDBM50257636
PNG
(5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
Show InChI InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of P2X1 receptor


Bioorg Med Chem Lett 19: 1628-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.003
BindingDB Entry DOI: 10.7270/Q29023NX
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(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/a 1.15E+3n/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Affinity at P2X purinoceptor 1 (P2X1) and the value is expressed as IC50


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 1


(HUMAN)
BDBM50370141
PNG
(TNP-ATP)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2OC3(OC12)C(=C[C-](C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/q-1
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n/an/an/an/a 6n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


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


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)
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)


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


(HUMAN)
BDBM50118219
PNG
(Bz-ATP | CHEMBL339386)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1OC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H24N5O14P3/c24-20-17-21(26-11-25-20)28(12-27-17)22-19(40-23(30)15-8-6-14(7-9-15)13-4-2-1-3-5-13)18(29)16(39-22)10-38-44(34,35)42-45(36,37)41-43(31,32)33/h1-9,11-12,16,18-19,22,29H,10H2,(H,34,35)(H,36,37)(H2,24,25,26)(H2,31,32,33)/t16-,18-,19-,22-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


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


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)
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)


Article DOI: 10.1021/jm020046y
BindingDB Entry DOI: 10.7270/Q2VX0H71
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)


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


(HUMAN)
BDBM50118230
PNG
(5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADEN...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(S)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 2.50E+3n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


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


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)
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)


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