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Compile Data Set for Download or QSAR

Found 1437 hits Enz. Inhib. hit(s) with Target = 'P2X3 purinoceptor' AND taxid = 9606   
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
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86482
PNG
(AP6A | CAS_123694 | NSC_123694)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)
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4.80n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86486
PNG
(ATP,TNP | CAS_644357 | NSC_644357)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C2OC3(OC12)C(=CC(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,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1/p-4
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7.5n/an/an/an/an/an/an/an/a



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Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86488
PNG
(ATP, Bz | CAS_81790-82-1 | NSC_0)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O
Show InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1
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7.70n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86483
PNG
(AP4A | CAS_175692 | NSC_175692)
Show SMILES OC1C(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c4nccn4cnc23)OC(C1O)n1cnc2c3nccn3cnc12
Show InChI InChI=1S/C24H28N10O19P4/c35-15-11(49-23(17(15)37)33-9-27-13-19-25-1-3-31(19)7-29-21(13)33)5-47-54(39,40)51-56(43,44)53-57(45,46)52-55(41,42)48-6-12-16(36)18(38)24(50-12)34-10-28-14-20-26-2-4-32(20)8-30-22(14)34/h1-4,7-12,15-18,23-24,35-38H,5-6H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
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7.70n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
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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8.20n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
P2X3 purinoceptor


(Homo sapiens (human))
BDBM50026203
PNG
(({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxola...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)CP(O)(=O)OP(O)(O)=O)C(O)C1O
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)
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9n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86485
PNG
(AP5A | CAS_440210 | NSC_440210)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)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(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)
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10.4n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86478
PNG
(A-317491)
Show SMILES OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc1cccc(Oc2ccccc2)c1)[C@H]1CCCc2ccccc12
Show InChI InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
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10.8n/an/an/an/an/an/an/an/a



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Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
P2X3 purinoceptor


(Homo sapiens (human))
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
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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14.6n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86479
PNG
(ATP,Gamma S | CAS_440317 | NSC_440317)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)C(O)C1O
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)
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40.3n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86487
PNG
(ATP,3'-deoxy | CAS_0 | NSC_0)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@H]1O
Show InChI InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
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47.3n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM50118233
PNG
(2'-deoxyadenosine 5'-(tetrahydrogen triphosphate) ...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
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180n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86484
PNG
(ADP, Beta S | CAS_123848 | NSC_123848)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(S)=O)C(O)C1O
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)
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297n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM18135
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(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)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
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387n/an/an/an/an/an/an/an/a



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Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM50164644
PNG
(2',3'-Dideoxyadenosine Triphosphate (Ddatp) | 2',3...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Show InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
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406n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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452n/an/an/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (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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1.09E+3n/an/an/an/an/an/an/an/a



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Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86489
PNG
(AP3A | CAS_3035419 | NSC_3035419)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC2C(CO)OC(C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(43-19)2-41-47(35,36)45-49(39,40)46-48(37,38)44-14-7(1-31)42-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)
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1.67E+3n/an/an/an/an/an/an/an/a



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Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM50300129
PNG
(CHEMBL572528 | CIBACRON BLUE | Cibacron 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)
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2.53E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM50023910
PNG
(({[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-y...)
Show SMILES OC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)
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2.61E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
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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3.47E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM86481
PNG
(AP2A | CAS_0 | NSC_0)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM18136
PNG
(ADP, alpha beta-me | AMPCPP | [({[(2R,3S,4R,5R)-5-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM50135426
PNG
(CHEMBL130321 | Isoquinoline-5-sulfonic acid 4-[2-[...)
Show SMILES CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM50219120
PNG
(CHEMBL395493 | LVVYPWT)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1
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n/an/a 0.00830n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current by two electrode voltage cl...


Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM50219120
PNG
(CHEMBL395493 | LVVYPWT)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1
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n/an/a 0.0481n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current in presence of ...


Citation and Details
More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196325
PNG
(US9212130, I-245)
Show SMILES Fc1cncc(Oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1
Show InChI InChI=1S/C28H25ClFN5O4/c29-20-3-1-18(2-4-20)17-35-27(37)25(34-26(36)19-9-11-38-12-10-19)16-32-28(35)33-22-5-7-23(8-6-22)39-24-13-21(30)14-31-15-24/h1-8,13-16,19H,9-12,17H2,(H,32,33)(H,34,36)
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n/an/a 0.800n/an/an/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196345
PNG
(US9212130, I-265)
Show SMILES Cc1ccc(Oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
Show InChI InChI=1S/C29H28ClN5O4/c1-19-2-9-25(16-31-19)39-24-10-7-23(8-11-24)33-29-32-17-26(34-27(36)21-12-14-38-15-13-21)28(37)35(29)18-20-3-5-22(30)6-4-20/h2-11,16-17,21H,12-15,18H2,1H3,(H,32,33)(H,34,36)
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n/an/a 1n/an/an/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106177
PNG
(US8575197, II-090)
Show SMILES CC(C)c1[nH]nc2C(=O)N(C(c12)c1ccccc1C(N)=O)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C25H22N4O2S/c1-14(2)21-20-22(28-27-21)25(31)29(23(20)18-5-3-4-6-19(18)24(26)30)17-9-7-15(8-10-17)16-11-12-32-13-16/h3-14,23H,1-2H3,(H2,26,30)(H,27,28)
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n/an/a 2n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106178
PNG
(US8575197, II-091)
Show SMILES CC(C)c1[nH]nc2C(=O)N(C(c12)c1ccccc1C(=O)NCCO)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C27H26N4O3S/c1-16(2)23-22-24(30-29-23)27(34)31(19-9-7-17(8-10-19)18-11-14-35-15-18)25(22)20-5-3-4-6-21(20)26(33)28-12-13-32/h3-11,14-16,25,32H,12-13H2,1-2H3,(H,28,33)(H,29,30)
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n/an/a 2n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106179
PNG
(US8575197, II-092)
Show SMILES CNC(=O)c1ccccc1C1N(C(=O)c2n[nH]c(C(C)C)c12)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C26H24N4O2S/c1-15(2)22-21-23(29-28-22)26(32)30(18-10-8-16(9-11-18)17-12-13-33-14-17)24(21)19-6-4-5-7-20(19)25(31)27-3/h4-15,24H,1-3H3,(H,27,31)(H,28,29)
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n/an/a 2n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106180
PNG
(US8575197, II-093)
Show SMILES CC(C)c1[nH]nc2C(=O)N(C(c12)c1ccccc1C(=O)N(C)C)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C27H26N4O2S/c1-16(2)23-22-24(29-28-23)27(33)31(19-11-9-17(10-12-19)18-13-14-34-15-18)25(22)20-7-5-6-8-21(20)26(32)30(3)4/h5-16,25H,1-4H3,(H,28,29)
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n/an/a 2n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196324
PNG
(US9212130, I-244)
Show SMILES Clc1ccc(Cn2c(Nc3ccc(Oc4cc[nH]c(=O)c4)cc3)ncc(NC(=O)C3CCOCC3)c2=O)cc1
Show InChI InChI=1S/C28H26ClN5O5/c29-20-3-1-18(2-4-20)17-34-27(37)24(33-26(36)19-10-13-38-14-11-19)16-31-28(34)32-21-5-7-22(8-6-21)39-23-9-12-30-25(35)15-23/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,30,35)(H,31,32)(H,33,36)
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n/an/a 2n/an/an/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196373
PNG
(US9212130, I-295)
Show SMILES Cc1ccc(Oc2ccc(Nc3ncc(NC(=O)C(C)(C)O)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
Show InChI InChI=1S/C27H26ClN5O4/c1-17-4-11-22(14-29-17)37-21-12-9-20(10-13-21)31-26-30-15-23(32-25(35)27(2,3)36)24(34)33(26)16-18-5-7-19(28)8-6-18/h4-15,36H,16H2,1-3H3,(H,30,31)(H,32,35)
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n/an/a 2n/an/an/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196382
PNG
(US9212130, I-304)
Show SMILES COC(=O)c1cncc(Oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1
Show InChI InChI=1S/C30H28ClN5O6/c1-40-29(39)21-14-25(16-32-15-21)42-24-8-6-23(7-9-24)34-30-33-17-26(35-27(37)20-10-12-41-13-11-20)28(38)36(30)18-19-2-4-22(31)5-3-19/h2-9,14-17,20H,10-13,18H2,1H3,(H,33,34)(H,35,37)
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n/an/a 2n/an/an/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196431
PNG
(US9212130, I-359)
Show SMILES OC(=O)c1cccc(Oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1
Show InChI InChI=1S/C30H27ClN4O6/c31-22-6-4-19(5-7-22)18-35-28(37)26(34-27(36)20-12-14-40-15-13-20)17-32-30(35)33-23-8-10-24(11-9-23)41-25-3-1-2-21(16-25)29(38)39/h1-11,16-17,20H,12-15,18H2,(H,32,33)(H,34,36)(H,38,39)
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106341
PNG
(US8575197, II-254)
Show SMILES COc1ccccc1C1N(C(=O)c2n[nH]c(c12)C(C)(C)C)c1ccc(nc1)-c1ccsc1
Show InChI InChI=1S/C25H24N4O2S/c1-25(2,3)23-20-21(27-28-23)24(30)29(22(20)17-7-5-6-8-19(17)31-4)16-9-10-18(26-13-16)15-11-12-32-14-15/h5-14,22H,1-4H3,(H,27,28)
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n/an/a 2n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106191
PNG
(US8575197, II-104)
Show SMILES CC(C)(C)c1[nH]nc2C(=O)N(C(c12)c1ccccc1OCCO)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C27H27N3O3S/c1-27(2,3)25-22-23(28-29-25)26(32)30(19-10-8-17(9-11-19)18-12-15-34-16-18)24(22)20-6-4-5-7-21(20)33-14-13-31/h4-12,15-16,24,31H,13-14H2,1-3H3,(H,28,29)
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Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106304
PNG
(US8575197, II-217)
Show SMILES COc1ccccc1C1N(C(=O)c2n[nH]c(c12)C(C)(C)CO)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C26H25N3O3S/c1-26(2,15-30)24-21-22(27-28-24)25(31)29(23(21)19-6-4-5-7-20(19)32-3)18-10-8-16(9-11-18)17-12-13-33-14-17/h4-14,23,30H,15H2,1-3H3,(H,27,28)
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Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106261
PNG
(US8575197, II-174)
Show SMILES CC(C)(C)c1[nH]nc2C(=O)N(C(c12)c1ccccc1OCc1nnn[nH]1)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C27H25N7O2S/c1-27(2,3)25-22-23(30-31-25)26(35)34(18-10-8-16(9-11-18)17-12-13-37-15-17)24(22)19-6-4-5-7-20(19)36-14-21-28-32-33-29-21/h4-13,15,24H,14H2,1-3H3,(H,30,31)(H,28,29,32,33)
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Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106262
PNG
(US8575197, II-175)
Show SMILES CC(C)c1[nH]nc2C(=O)N(C(c12)c1ccccc1OCc1nnn[nH]1)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C26H23N7O2S/c1-15(2)23-22-24(30-29-23)26(34)33(18-9-7-16(8-10-18)17-11-12-36-14-17)25(22)19-5-3-4-6-20(19)35-13-21-27-31-32-28-21/h3-12,14-15,25H,13H2,1-2H3,(H,29,30)(H,27,28,31,32)
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Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106342
PNG
(US8575197, II-255)
Show SMILES COc1ccccc1C1N(C(=O)c2n[nH]c(c12)C(C)(C)C)c1ccc(nc1)-c1cccs1
Show InChI InChI=1S/C25H24N4O2S/c1-25(2,3)23-20-21(27-28-23)24(30)29(22(20)16-8-5-6-9-18(16)31-4)15-11-12-17(26-14-15)19-10-7-13-32-19/h5-14,22H,1-4H3,(H,27,28)
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Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196342
PNG
(US9212130, I-262)
Show SMILES CCc1nc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
Show InChI InChI=1S/C26H26ClN5O3S/c1-2-23-30-20-8-7-19(13-22(20)36-23)29-26-28-14-21(31-24(33)17-9-11-35-12-10-17)25(34)32(26)15-16-3-5-18(27)6-4-16/h3-8,13-14,17H,2,9-12,15H2,1H3,(H,28,29)(H,31,33)
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM183288
PNG
(US9150546, I-457)
Show SMILES COC(=O)[C@H](C)Cn1c(=O)[nH]\c(=N/c2ccc(OC(C)C)c(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O
Show InChI InChI=1/C24H26Cl2N4O5/c1-14(2)35-20-10-9-18(11-19(20)26)27-22-28-23(32)30(12-15(3)21(31)34-4)24(33)29(22)13-16-5-7-17(25)8-6-16/h5-11,14-15H,12-13H2,1-4H3,(H,27,28,32)/t15-/s2
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683)) was used. The cells were seeded...


US Patent US9150546 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196391
PNG
(US9212130, I-313)
Show SMILES Cc1ncc(Oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)cc1F
Show InChI InChI=1S/C29H27ClFN5O4/c1-18-25(31)14-24(15-32-18)40-23-8-6-22(7-9-23)34-29-33-16-26(35-27(37)20-10-12-39-13-11-20)28(38)36(29)17-19-2-4-21(30)5-3-19/h2-9,14-16,20H,10-13,17H2,1H3,(H,33,34)(H,35,37)
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196395
PNG
(US9212130, I-317)
Show SMILES CCn1c(=O)cc(Nc2ccc(Oc3ccnc(c3)C(O)=O)cc2)n(Cc2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C25H21ClN4O5/c1-2-29-23(31)14-22(30(25(29)34)15-16-3-5-17(26)6-4-16)28-18-7-9-19(10-8-18)35-20-11-12-27-21(13-20)24(32)33/h3-14,28H,2,15H2,1H3,(H,32,33)
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196429
PNG
(US9212130, I-357)
Show SMILES COC(=O)c1cccc(Oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1
Show InChI InChI=1S/C31H29ClN4O6/c1-40-30(39)22-3-2-4-26(17-22)42-25-11-9-24(10-12-25)34-31-33-18-27(35-28(37)21-13-15-41-16-14-21)29(38)36(31)19-20-5-7-23(32)8-6-20/h2-12,17-18,21H,13-16,19H2,1H3,(H,33,34)(H,35,37)
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM196432
PNG
(US9212130, I-360)
Show SMILES Cc1nc2ccc(Nc3ncc(NC(=O)C(C)(C)O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
Show InChI InChI=1S/C23H22ClN5O3S/c1-13-26-17-9-8-16(10-19(17)33-13)27-22-25-11-18(28-21(31)23(2,3)32)20(30)29(22)12-14-4-6-15(24)7-5-14/h4-11,32H,12H2,1-3H3,(H,25,27)(H,28,31)
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded ...


US Patent US9212130 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM183283
PNG
(US9150546, I-452)
Show SMILES COC(=O)[C@H](C)Cn1c(=O)[nH]\c(=N/c2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
Show InChI InChI=1/C24H26ClFN4O5/c1-14(2)35-20-10-9-18(11-19(20)26)27-22-28-23(32)30(12-15(3)21(31)34-4)24(33)29(22)13-16-5-7-17(25)8-6-16/h5-11,14-15H,12-13H2,1-4H3,(H,27,28,32)/t15-/s2
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683)) was used. The cells were seeded...


US Patent US9150546 (2015)

More data for this
Ligand-Target Pair
P2X3 purinoceptor


(Homo sapiens (human))
BDBM106099
PNG
(US8575197, II-012)
Show SMILES CC(C)(C)c1[nH]nc2C(=O)N(C(c12)c1ccccc1OCCO)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C27H27N3O3S/c1-27(2,3)25-22-23(28-29-25)26(32)30(18-12-10-17(11-13-18)21-9-6-16-34-21)24(22)19-7-4-5-8-20(19)33-15-14-31/h4-13,16,24,31H,14-15H2,1-3H3,(H,28,29)
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Shionogi & Co., Ltd.

US Patent


Assay Description
Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).


US Patent US8575197 (2013)

More data for this
Ligand-Target Pair
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