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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50037955   
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 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
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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)


Article DOI: 10.1021/jm070114m
BindingDB Entry DOI: 10.7270/Q25X29QC
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
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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)


Article DOI: 10.1021/jm070114m
BindingDB Entry DOI: 10.7270/Q25X29QC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50219121
PNG
(AVVYPWT | CHEMBL238310)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)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/C42H58N8O10/c1-21(2)33(48-40(57)34(22(3)4)47-36(53)23(5)43)39(56)46-31(18-25-13-15-27(52)16-14-25)41(58)50-17-9-12-32(50)38(55)45-30(37(54)49-35(24(6)51)42(59)60)19-26-20-44-29-11-8-7-10-28(26)29/h7-8,10-11,13-16,20-24,30-35,44,51-52H,9,12,17-19,43H2,1-6H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,54)(H,59,60)/t23-,24+,30-,31-,32-,33-,34-,35-/m0/s1
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n/an/a 14.3n/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)


Article DOI: 10.1021/jm070114m
BindingDB Entry DOI: 10.7270/Q25X29QC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50219123
PNG
(CHEMBL395723 | LAVYPWT)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](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/C43H60N8O10/c1-22(2)18-30(44)38(55)46-24(5)37(54)49-35(23(3)4)41(58)48-33(19-26-13-15-28(53)16-14-26)42(59)51-17-9-12-34(51)40(57)47-32(39(56)50-36(25(6)52)43(60)61)20-27-21-45-31-11-8-7-10-29(27)31/h7-8,10-11,13-16,21-25,30,32-36,45,52-53H,9,12,17-20,44H2,1-6H3,(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H,60,61)/t24-,25+,30-,32-,33-,34-,35-,36-/m0/s1
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n/an/a 32.4n/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)


Article DOI: 10.1021/jm070114m
BindingDB Entry DOI: 10.7270/Q25X29QC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50219122
PNG
(CHEMBL397926 | cyclic LVVYPWT)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C45H62N8O9/c1-23(2)19-32-39(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)45(62)53-18-10-13-35(53)41(58)47-33(40(57)52-38(26(7)54)44(61)48-32)21-28-22-46-31-12-9-8-11-30(28)31/h8-9,11-12,14-17,22-26,32-38,46,54-55H,10,13,18-21H2,1-7H3,(H,47,58)(H,48,61)(H,49,59)(H,50,56)(H,51,60)(H,52,57)/t26-,32+,33+,34+,35+,36+,37+,38+/m1/s1
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n/an/a 82.4n/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)


Article DOI: 10.1021/jm070114m
BindingDB Entry DOI: 10.7270/Q25X29QC
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		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 |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)17-16-11-4-8(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 108n/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)


Article DOI: 10.1021/jm070114m
BindingDB Entry DOI: 10.7270/Q25X29QC
More data for this
Ligand-Target Pair