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PubMed code 1542091

Compile data set for download or QSAR
Found 38 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))
BDBM50020969
PNG
(1,3-Dimethyl-8-p-tolyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cc1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C14H14N4O2/c1-8-4-6-9(7-5-8)11-15-10-12(16-11)17(2)14(20)18(3)13(10)19/h4-7H,1-3H3,(H,15,16)
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0.510n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.620n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50020965
PNG
(8-(4-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-puri...)
Show SMILES COc1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C14H14N4O3/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)8-4-6-9(21-3)7-5-8/h4-7H,1-3H3,(H,15,16)
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0.630n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50020988
PNG
(8-(4-Chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C13H11ClN4O2/c1-17-11-9(12(19)18(2)13(17)20)15-10(16-11)7-3-5-8(14)6-4-7/h3-6H,1-2H3,(H,15,16)
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0.650n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50021011
PNG
(8-(4-Fluoro-phenyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(F)cc1
Show InChI InChI=1S/C13H11FN4O2/c1-17-11-9(12(19)18(2)13(17)20)15-10(16-11)7-3-5-8(14)6-4-7/h3-6H,1-2H3,(H,15,16)
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1.80n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50007838
PNG
(8-Cyclohexyl-1,3-dipropyl-3,7-dihydro-purine-2,6-d...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCCC1
Show InChI InChI=1S/C17H26N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3,(H,18,19)
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2n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50020984
PNG
(8-(3-Fluoro-phenyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(F)c1
Show InChI InChI=1S/C13H11FN4O2/c1-17-11-9(12(19)18(2)13(17)20)15-10(16-11)7-4-3-5-8(14)6-7/h3-6H,1-2H3,(H,15,16)
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2.40n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50021006
PNG
(1,3-Dimethyl-8-o-tolyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cc1ccccc1-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C14H14N4O2/c1-8-6-4-5-7-9(8)11-15-10-12(16-11)17(2)14(20)18(3)13(10)19/h4-7H,1-3H3,(H,15,16)
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3.60n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50021455
PNG
(8-(4-Methoxy-phenyl)-1,3-dipropyl-3,7-dihydro-puri...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C18H22N4O3/c1-4-10-21-16-14(17(23)22(11-5-2)18(21)24)19-15(20-16)12-6-8-13(25-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)
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4.60n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50021009
PNG
(1,3-Dimethyl-8-m-tolyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C14H14N4O2/c1-8-5-4-6-9(7-8)11-15-10-12(16-11)17(2)14(20)18(3)13(10)19/h4-7H,1-3H3,(H,15,16)
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5.40n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50020982
PNG
(8-(2-Fluoro-phenyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccccc1F
Show InChI InChI=1S/C13H11FN4O2/c1-17-11-9(12(19)18(2)13(17)20)15-10(16-11)7-5-3-4-6-8(7)14/h3-6H,1-2H3,(H,15,16)
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6.80n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50020970
PNG
(8-(3-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-puri...)
Show SMILES COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C14H14N4O3/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)8-5-4-6-9(7-8)21-3/h4-7H,1-3H3,(H,15,16)
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8.70n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM82025
PNG
(1,3-Dipropyl-8-phenylxanthine | 8-Phenyl-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccccc1
Show InChI InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)
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11n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50004568
PNG
(8-Cyclohexylmethyl-1,3-dipropyl-3,7-dihydro-purine...)
Show SMILES CCCn1c2nc(CC3CCCCC3)[nH]c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C18H28N4O2/c1-3-10-21-16-15(17(23)22(11-4-2)18(21)24)19-14(20-16)12-13-8-6-5-7-9-13/h13H,3-12H2,1-2H3,(H,19,20)
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39n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50007848
PNG
(8-Cyclopropyl-1,3-dipropyl-3,7-dihydro-purine-2,6-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CC1
Show InChI InChI=1S/C14H20N4O2/c1-3-7-17-12-10(15-11(16-12)9-5-6-9)13(19)18(8-4-2)14(17)20/h9H,3-8H2,1-2H3,(H,15,16)
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42n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50000412
PNG
(CHEMBL157073)
Show SMILES CCCc1ccccc1-c1nc2c([nH]1)n(CCC)c(=O)n(CCC)c2=O
Show InChI InChI=1S/C20H26N4O2/c1-4-9-14-10-7-8-11-15(14)17-21-16-18(22-17)23(12-5-2)20(26)24(13-6-3)19(16)25/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H,21,22)
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60n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50000412
PNG
(CHEMBL157073)
Show SMILES CCCc1ccccc1-c1nc2c([nH]1)n(CCC)c(=O)n(CCC)c2=O
Show InChI InChI=1S/C20H26N4O2/c1-4-9-14-10-7-8-11-15(14)17-21-16-18(22-17)23(12-5-2)20(26)24(13-6-3)19(16)25/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H,21,22)
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60n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50021003
PNG
(8-(2-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-puri...)
Show SMILES COc1ccccc1-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C14H14N4O3/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)8-6-4-5-7-9(8)21-3/h4-7H,1-3H3,(H,15,16)
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191n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50000415
PNG
(CHEMBL156622)
Show SMILES CCCn1c2[nH]c(Cc3ccccc3)nc2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C18H22N4O2/c1-3-10-21-16-15(17(23)22(11-4-2)18(21)24)19-14(20-16)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)
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891n/an/an/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
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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n/an/a 0.320n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


Citation and Details
Checked by Author
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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n/an/a 0.850n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50367493
PNG
(CHEMBL607777)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(Nc3cccc(F)c3)ncnc12
Show InChI InChI=1S/C16H16FN5O4/c17-8-2-1-3-9(4-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421989
PNG
(CHEMBL611903)
Show SMILES CCCc1ccccc1Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N5O4/c1-2-5-11-6-3-4-7-12(11)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h3-4,6-7,9-10,13,15-16,19,25-27H,2,5,8H2,1H3,(H,20,21,23)/t13-,15-,16-,19?/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


Citation and Details
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Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50421989
PNG
(CHEMBL611903)
Show SMILES CCCc1ccccc1Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H23N5O4/c1-2-5-11-6-3-4-7-12(11)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h3-4,6-7,9-10,13,15-16,19,25-27H,2,5,8H2,1H3,(H,20,21,23)/t13-,15-,16-,19?/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50367501
PNG
(CHEMBL610427)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(F)cc3)ncnc12
Show InChI InChI=1S/C16H16FN5O4/c17-8-1-3-9(4-2-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421993
PNG
(CHEMBL2113423)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)ncnc12
Show InChI InChI=1S/C13H17N5O4/c19-3-7-9(20)10(21)13(22-7)18-5-16-8-11(17-6-1-2-6)14-4-15-12(8)18/h4-7,9-10,13,19-21H,1-3H2,(H,14,15,17)/t7-,9-,10-,13-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421991
PNG
(CHEMBL612218)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(Cl)cc3)ncnc12
Show InChI InChI=1S/C16H16ClN5O4/c17-8-1-3-9(4-2-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


Citation and Details
Checked by Author
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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n/an/a 3.30n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421994
PNG
(CHEMBL608952)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3F)ncnc12
Show InChI InChI=1S/C16H16FN5O4/c17-8-3-1-2-4-9(8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50315857
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-methoxyphe...)
Show SMILES COc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C17H19N5O5/c1-26-10-4-2-9(3-5-10)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)27-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50315857
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-methoxyphe...)
Show SMILES COc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C17H19N5O5/c1-26-10-4-2-9(3-5-10)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)27-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50367273
PNG
(CHEMBL605042)
Show SMILES Cc1ccc(Nc2ncnc3n(cnc23)C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421990
PNG
(CHEMBL607776)
Show SMILES Cc1ccccc1Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H19N5O4/c1-9-4-2-3-5-10(9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421995
PNG
(CHEMBL612221)
Show SMILES Cc1cccc(Nc2ncnc3n(cnc23)C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
Show InChI InChI=1S/C17H19N5O4/c1-9-3-2-4-10(5-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421988
PNG
(CHEMBL604407)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCC3CCCCC3)ncnc12
Show InChI InChI=1S/C17H25N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h8-11,13-14,17,23-25H,1-7H2,(H,18,19,20)/t11-,13-,14-,17?/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421996
PNG
(CHEMBL608355)
Show SMILES COc1cccc(Nc2ncnc3n(cnc23)C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
Show InChI InChI=1S/C17H19N5O5/c1-26-10-4-2-3-9(5-10)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)27-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50421992
PNG
(CHEMBL604860)
Show SMILES COc1ccccc1Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H19N5O5/c1-26-10-5-3-2-4-9(10)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)27-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17?/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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


(Rattus norvegicus (rat))
BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


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