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Compile Data Set for Download or QSAR

Found 6778 hits of ic50 data for polymerid = 5767   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266736
PNG
(US9718790, I-2470)
Show SMILES Clc1ccc(Cn2c(=O)n(CCOC3CCCCO3)c(=O)[nH]\c2=N/c2ccc(Oc3ccsn3)cc2)cc1
PDB

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n/an/a 0n/an/an/an/a7.5n/a



Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(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
PDB

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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...


J Med Chem 50: 4543-7 (2007)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(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
PDB

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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 ...


J Med Chem 50: 4543-7 (2007)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(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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US Patent
n/an/a 0.800n/an/an/an/a7.5n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM319931
PNG
(3-(5-Methyl- 1,3-thiazol-2- yl)-5- (tetrahydro- 2H...)
PDB

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Plexxikon





Structure 12: 2233-47 (2004)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(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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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 ...


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM319931
PNG
(3-(5-Methyl- 1,3-thiazol-2- yl)-5- (tetrahydro- 2H...)
PDB

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Universita degli Studi





J Med Chem 43: 3677-87 (2000)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266536
PNG
(US9718790, I-2288)
Show SMILES Clc1ccc(Cn2c(=O)n(CCOC3CCCCO3)c(=O)[nH]\c2=N/c2ccc(Oc3ccon3)cc2)cc1
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM244381
PNG
(US9550763, Compound I-133)
Show SMILES Fc1ccc(Oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)nc1
PDB

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SHIONOGI & CO., LTD.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM244385
PNG
(US9550763, Compound I-137)
Show SMILES Cc1ccc(Oc2ccc(Nc3ncc(NC(=O)C4CCOCC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1
PDB

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SHIONOGI & CO., LTD.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266411
PNG
(US9718790, I-2241)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(NC(C)=O)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM244280
PNG
(US9550763, Compound I-028)
Show SMILES CCn1c(=O)cc(Nc2ccc(Oc3cccc(n3)C(O)=O)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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SHIONOGI & CO., LTD.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM244285
PNG
(US9550763, Compound I-033)
Show SMILES CCn1c(=O)cc(Nc2ccc(Oc3cccc(n3)C(O)=O)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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SHIONOGI & CO., LTD.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266248
PNG
(US9718790, I-2183)
Show SMILES CCc1nc2ccc(cc2s1)\N=c1/[nH]c(=O)n(CCCCC(=O)OC)c(=O)n1Cc1ccc(Cl)cc1
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266301
PNG
(US9718790, I-2203)
Show SMILES CCCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(nc3)C(N)=O)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266170
PNG
(US9718790, I-2157)
Show SMILES CCCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(nc3)C(=O)OC)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266215
PNG
(US9718790, I-2172)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(nc3)[N+]([O-])=O)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266068
PNG
(US9718790, I-2113)
Show SMILES COC(=O)c1cc(Oc2ccc(cc2)\N=c2/[nH]c(=O)n(CCOC3CCCCO3)c(=O)n2Cc2ccc(Cl)cc2)no1
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266086
PNG
(US9718790, I-2119)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(nc3)C(N)=O)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266044
PNG
(US9718790, I-2105)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(nc3)C(=O)OC)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266955
PNG
(US9718790, I-2701)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(nn3)C(=O)OC)cc2)n(C[C@H]2CC[C@H](C)CC2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266855
PNG
(US9718790, I-2593)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(n3)C(=O)NC#N)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266759
PNG
(US9718790, I-2494)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(n3)C#N)cc2)n(C[C@H]2CC[C@H](C)CC2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266762
PNG
(US9718790, I-2497)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(n3)C(N)=O)cc2)n(C[C@H]2CC[C@H](C)CC2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266712
PNG
(US9718790, I-2446)
Show SMILES C[C@H]1CC[C@H](Cn2c(=O)n(C)c(=O)[nH]\c2=N/c2ccc(Oc3cccc(n3)C#N)cc2)CC1
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM319931
PNG
(3-(5-Methyl- 1,3-thiazol-2- yl)-5- (tetrahydro- 2H...)
PDB

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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories





Bioorg Med Chem Lett 15: 3048-52 (2005)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266328
PNG
(US9718790, I-2212)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cnc(cn3)C(=O)OC)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266331
PNG
(US9718790, I-2213)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccnc(NC(=O)NC4CC4)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
p2x3


(Homo sapiens (Human))
BDBM271938
PNG
(US10065941, Compound R-256 | US9732060, Compound R...)
Show SMILES NC(=O)NC(=O)Cn1c(=O)[nH]\c(=N/c2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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n/an/a 2n/an/an/an/a7.5n/a



Tumor Biology Center





Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266232
PNG
(US9718790, I-1432)
Show SMILES COC(=O)[C@@H](C)Cn1c(=O)[nH]\c(=N/c2ccc(Oc3ccnc(O)c3)cc2)n(Cc2ccc(C)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266235
PNG
(US9718790, I-1434)
Show SMILES CCOC(=O)CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccnc(O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266143
PNG
(US9718790, I-2148)
Show SMILES CCOC(=O)c1cnc(Oc2ccc(cc2)\N=c2/[nH]c(=O)n(CC)c(=O)n2Cc2ccc(Cl)cc2)s1
PDB

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Parke-Davis Pharmaceutical Research





J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266167
PNG
(US9718790, I-2156)
Show SMILES CCc1nc2ccc(cc2s1)\N=c1/[nH]c(=O)n(CCCCC(=O)OC)c(=O)n1Cc1ccc(C)cc1
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266047
PNG
(US9718790, I-2106)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(nc3)C(=O)OC)cc2)n(Cc2ccc(C)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM265753
PNG
(US9718790, I-1990)
Show SMILES CCOC(=O)CCn1c(=O)[nH]\c(=N/c2ccc3nc(C)sc3c2)n(CC2CCC(C)CC2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM265683
PNG
(US9718790, I-1238)
Show SMILES CCOC(=O)CCCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccncc3)cc2)n(Cc2ccc(C)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM265705
PNG
(US9718790, I-1973)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(cc3)-c3ncn[nH]3)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM265587
PNG
(US9718790, I-1205)
Show SMILES CCOC(=O)CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccncc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM265448
PNG
(US9718790, I-1873)
Show SMILES COC(=O)CCCCn1c(=O)[nH]\c(=N/c2ccc(OC(C)C)c(Cl)c2)n(Cc2ccc(C)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM265118
PNG
(US9718790, I-1717)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccnc(c3)C(=O)NC)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266899
PNG
(US9718790, I-2640)
Show SMILES Cc1ccc(Cn2c(=O)n(CCCO)c(=O)[nH]\c2=N/c2ccc(Oc3cccc(n3)C#N)cc2)cc1
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266909
PNG
(US9718790, I-2651)
Show SMILES COC(=O)CCn1c(=O)[nH]\c(=N/c2ccc(Oc3nc(C)ns3)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266923
PNG
(US9718790, I-2666)
Show SMILES COC(=O)CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(n3)C#N)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266936
PNG
(US9718790, I-2682)
Show SMILES COC(=O)CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(n3)C(N)=O)cc2)n(Cc2ccc(C)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266938
PNG
(US9718790, I-2684)
Show SMILES COC(=O)CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(n3)C(N)=O)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266961
PNG
(US9718790, I-2708)
Show SMILES Cc1nsc(Oc2ccc(cc2F)\N=c2/[nH]c(=O)n(C[C@H](O)CO)c(=O)n2Cc2ccc(Cl)cc2)n1
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266864
PNG
(US9718790, I-2602)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(n3)-c3nnn[nH]3)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266870
PNG
(US9718790, I-2609)
Show SMILES CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ncc(s3)C(N)=O)cc2)n(Cc2ccc(Cl)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266892
PNG
(US9718790, I-2633)
Show SMILES COC(=O)CCn1c(=O)[nH]\c(=N/c2ccc(Oc3cccc(n3)C#N)cc2)n(Cc2ccc(C)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM266895
PNG
(US9718790, I-2636)
Show SMILES COC(=O)CCn1c(=O)[nH]\c(=N/c2ccc(Oc3ccc(cn3)C#N)cc2)n(Cc2ccc(C)cc2)c1=O
PDB

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J Med Chem 40: 3781-92 (1997)

More data for this
Ligand-Target Pair
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