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PubMed code 1433217

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50367265
PNG
(CHEMBL603401)
Show SMILES NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4n(cnc34)C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
Show InChI InChI=1S/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/t20-,24-,25-,28?/m1/s1
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0.850n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50455770
PNG
(CHEMBL2092973)
Show SMILES C[C@@H](N)Cc1ccc(I)cc1
Show InChI InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3/t7-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009552
PNG
(2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12
Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50452336
PNG
(CHEMBL2113406)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCc3ccccc3)ncnc12
Show InChI InChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
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7.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009525
PNG
(2-CI Adenosine | 2-Chloroadenosine | 2-Chloroado |...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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9.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368454
PNG
(CHEMBL610099)
Show SMILES CC(=O)N(c1ccc(CC(=O)Nc2ccc(CC(=O)NCCN)cc2)cc1)c1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C30H34N8O7/c1-17(40)38(29-25-28(33-15-34-29)37(16-35-25)30-27(44)26(43)22(14-39)45-30)21-8-4-19(5-9-21)13-24(42)36-20-6-2-18(3-7-20)12-23(41)32-11-10-31/h2-9,15-16,22,26-27,30,39,43-44H,10-14,31H2,1H3,(H,32,41)(H,36,42)/t22-,26-,27-,30?/m1/s1
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9.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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10n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50452335
PNG
(CHEMBL2113484)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCc3ccccc3)ncnc12
Show InChI InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
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12n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50406700
PNG
(CHEMBL2113575)
Show SMILES CCCCCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H33N5O4/c1-2-3-4-5-6-7-8-9-10-21-18-15-19(23-12-22-18)25(13-24-15)20-17(28)16(27)14(11-26)29-20/h12-14,16-17,20,26-28H,2-11H2,1H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
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21n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor of calf brain using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368449
PNG
(CHEMBL610435)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCCS([O-])(=O)=O)ncnc12
Show InChI InChI=1S/C12H17N5O7S/c18-3-6-8(19)9(20)12(24-6)17-5-16-7-10(14-4-15-11(7)17)13-1-2-25(21,22)23/h4-6,8-9,12,18-20H,1-3H2,(H,13,14,15)(H,21,22,23)/p-1/t6-,8-,9-,12?/m1/s1
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41n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368456
PNG
(CHEMBL604406)
Show SMILES CCNc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8-,9-,12?/m1/s1
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49n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50455768
PNG
(CHEMBL2364548)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)S([O-])(=O)=O)ncnc12
Show InChI InChI=1S/C16H17N5O7S.Na/c22-5-10-12(23)13(24)16(28-10)21-7-19-11-14(17-6-18-15(11)21)20-8-1-3-9(4-2-8)29(25,26)27;/h1-4,6-7,10,12-13,16,22-24H,5H2,(H,17,18,20)(H,25,26,27);/q;+1/p-1/t10-,12-,13-,16-;/m1./s1
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74n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50455768
PNG
(CHEMBL2364548)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)S([O-])(=O)=O)ncnc12
Show InChI InChI=1S/C16H17N5O7S.Na/c22-5-10-12(23)13(24)16(28-10)21-7-19-11-14(17-6-18-15(11)21)20-8-1-3-9(4-2-8)29(25,26)27;/h1-4,6-7,10,12-13,16,22-24H,5H2,(H,17,18,20)(H,25,26,27);/q;+1/p-1/t10-,12-,13-,16-;/m1./s1
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74n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50455772
PNG
(CHEMBL2113574)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCc3ccc(cc3)S(O)(=O)=O)ncnc12
Show InChI InChI=1S/C20H25N5O7S.H3N/c26-9-14-16(27)17(28)20(32-14)25-11-24-15-18(22-10-23-19(15)25)21-8-2-1-3-12-4-6-13(7-5-12)33(29,30)31;/h4-7,10-11,14,16-17,20,26-28H,1-3,8-9H2,(H,21,22,23)(H,29,30,31);1H3/t14-,16-,17-,20-;/m1./s1
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432n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50455771
PNG
(CHEMBL2113576)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCc3ccc(cc3)S([O-])(=O)=O)ncnc12
Show InChI InChI=1S/C19H23N5O7S.Na/c25-8-13-15(26)16(27)19(31-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(6-4-11)32(28,29)30;/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,20,21,22)(H,28,29,30);/q;+1/p-1/t13-,15-,16-,19-;/m1./s1
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610n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50455771
PNG
(CHEMBL2113576)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCc3ccc(cc3)S([O-])(=O)=O)ncnc12
Show InChI InChI=1S/C19H23N5O7S.Na/c25-8-13-15(26)16(27)19(31-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(6-4-11)32(28,29)30;/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,20,21,22)(H,28,29,30);/q;+1/p-1/t13-,15-,16-,19-;/m1./s1
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610n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50455769
PNG
(CHEMBL2113577)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCCCCCS([O-])(=O)=O)ncnc12
Show InChI InChI=1S/C20H33N5O7S.Na/c26-11-14-16(27)17(28)20(32-14)25-13-24-15-18(22-12-23-19(15)25)21-9-7-5-3-1-2-4-6-8-10-33(29,30)31;/h12-14,16-17,20,26-28H,1-11H2,(H,21,22,23)(H,29,30,31);/q;+1/p-1/t14-,16-,17-,20-;/m1./s1
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712n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50368457
PNG
(CHEMBL1788287)
Show SMILES C[C@H](N)Cc1ccc(I)cc1
Show InChI InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3/t7-/m0/s1
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1.82E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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2.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%