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Compile Data Set for Download or QSAR

Found 15 hits of ec50 data for polymerid = 49000979,49000983   
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 2


(RAT)		BDBM50118243
PNG
(CHEMBL334823 | MRS 2191)
Show SMILES Cc1nc(N=Nc2cc(ccc2Cl)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H13ClN3O9PS/c1-7-13(20)9(5-19)10(6-27-28(21,22)23)14(16-7)18-17-12-4-8(29(24,25)26)2-3-11(12)15/h2-5,20H,6H2,1H3,(H2,21,22,23)(H,24,25,26)
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n/an/an/an/a 1.10n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(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 |w:5.5|
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 22n/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 3 (P2X3) at 3 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM50029031
PNG
(1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S([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(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)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/an/a 360n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM50336800
PNG
(CHEMBL1672101 | Sodium 1-Amino-4-(3-phenoxyphenyla...)
Show SMILES Nc1c(cc(Nc2cccc(Oc3ccccc3)c2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C26H18N2O6S/c27-24-21(35(31,32)33)14-20(22-23(24)26(30)19-12-5-4-11-18(19)25(22)29)28-15-7-6-10-17(13-15)34-16-8-2-1-3-9-16/h1-14,28H,27H2,(H,31,32,33)/p-1
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n/an/an/an/a 489n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as maximum alpha, beta-meATP-induced inward current by two-...

J Med Chem 54: 817-30 (2012)


Article DOI: 10.1021/jm1012193
BindingDB Entry DOI: 10.7270/Q2VH5PTG
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM50366480
PNG
(ADENOSINE TRIPHOSPHATE | ATP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM50118232
PNG
(2-MeSATP | ATP, 2-meS | CHEMBL336208)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.50E+3n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM50118217
PNG
(ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE | ATP-g...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(S)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.50E+3n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


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



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X4) at 30 uM,expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


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



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(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 1.04E+4n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 30 uM,expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM85043
PNG
(CAS_149017-66-3 | CHEMBL69234 | NSC_6093163 | PPAD...)
Show SMILES Cc1nc(N=Nc2ccc(cc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3|
Show InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)
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n/an/an/an/a 1.20E+4n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 30 uM,expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		BDBM50118221
PNG
(9H-purine derivative | CHEMBL132722 | DIPHOSPHOMET...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
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n/an/an/an/a 1.00E+5n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(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 1.00E+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 2 (P2X2) at 30 uM

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(RAT)		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 1.00E+5n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


BindingDB Entry DOI: 10.7270/Q2VX0H71
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(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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n/an/an/an/a 1.80E+5n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X4) at 30 uM,expressed in Xenopus oocytes

J Med Chem 45: 4057-93 (2002)


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