BindingDB logo
myBDB logout

13 similar compounds to monomer 191061

Compile data set for download or QSAR
Wt: 511.7
BDBM50100421
Wt: 488.9
BDBM50163014
Wt: 431.8
BDBM50264169
Wt: 417.8
BDBM50264170
Wt: 437.8
BDBM50379112
Wt: 437.8
BDBM50379113
Wt: 433.8
BDBM50379115
Wt: 415.8
BDBM50379116
Wt: 433.8
BDBM50379117
Wt: 389.8
BDBM191060
Wt: 415.8
BDBM191062
Wt: 433.8
BDBM191063
Wt: 407.8
BDBM191064

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50100421,50163014,50264169,50264170,50379112,50379113,50379115,50379116,50379117,191060,191062,191063,191064   
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
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50163014
PNG
((1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(OC)ccc3OC)nc(Cl)nc12
Show InChI InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.870n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from rat A3 adenosine receptor


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50163014
PNG
((1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(OC)ccc3OC)nc(Cl)nc12
Show InChI InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264169
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2,5-dimethox...)
Show SMILES COc1ccc(OC)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1S/C20H22ClN5O4/c1-29-10-3-4-13(30-2)9(5-10)7-22-18-14-19(25-20(21)24-18)26(8-23-14)15-11-6-12(11)16(27)17(15)28/h3-5,8,11-12,15-17,27-28H,6-7H2,1-2H3,(H,22,24,25)/t11-,12+,15+,16+,17-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.58n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50163014
PNG
((1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(OC)ccc3OC)nc(Cl)nc12
Show InChI InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264170
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2-hydroxy-5-...)
Show SMILES COc1ccc(O)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1S/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14+,15+,16-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.06n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50379117
PNG
(CHEMBL2012688)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3ccccc3OCCF)nc(Cl)nc12
Show InChI InChI=1S/C20H21ClFN5O3/c21-20-25-18(23-8-10-3-1-2-4-13(10)30-6-5-22)14-19(26-20)27(9-24-14)15-11-7-12(11)16(28)17(15)29/h1-4,9,11-12,15-17,28-29H,5-8H2,(H,23,25,26)/t11-,12+,15+,16+,17-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
10.3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM191062
PNG
(US9181253, 124)
Show SMILES CCOc1ccccc1CNc1nc(Cl)nc2n(cnc12)[C@]12C[C@H]1[C@@H](O)[C@@H](O)C2
Show InChI InChI=1S/C20H22ClN5O3/c1-2-29-14-6-4-3-5-11(14)9-22-17-15-18(25-19(21)24-17)26(10-23-15)20-7-12(20)16(28)13(27)8-20/h3-6,10,12-13,16,27-28H,2,7-9H2,1H3,(H,22,24,25)/t12-,13-,16+,20-/m0/s1
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
15.2 -10.7n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50379116
PNG
(CHEMBL2012689)
Show SMILES CCOc1ccccc1CNc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H22ClN5O3/c1-2-29-13-6-4-3-5-10(13)8-22-18-14-19(25-20(21)24-18)26(9-23-14)15-11-7-12(11)16(27)17(15)28/h3-6,9,11-12,15-17,27-28H,2,7-8H2,1H3,(H,22,24,25)/t11-,12+,15+,16+,17-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
15.2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM191064
PNG
(US9181253, 126)
Show SMILES O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc12
Show InChI InChI=1S/C18H16ClF2N5O2/c19-17-24-15(22-6-8-3-9(20)1-2-11(8)21)13-16(25-17)26(7-23-13)18-4-10(18)14(28)12(27)5-18/h1-3,7,10,12,14,27-28H,4-6H2,(H,22,24,25)/t10-,12-,14+,18-/m0/s1
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
16.5 -10.6n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50163014
PNG
((1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(OC)ccc3OC)nc(Cl)nc12
Show InChI InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
29n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50379112
PNG
(CHEMBL2012693)
Show SMILES COc1cc(F)c(F)cc1CNc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H18ClF2N5O3/c1-30-12-4-11(22)10(21)2-7(12)5-23-17-13-18(26-19(20)25-17)27(6-24-13)14-8-3-9(8)15(28)16(14)29/h2,4,6,8-9,14-16,28-29H,3,5H2,1H3,(H,23,25,26)/t8-,9+,14+,15+,16-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
40.4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM191060
PNG
(US9181253, 122)
Show SMILES O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3ccccc3F)nc(Cl)nc12
Show InChI InChI=1S/C18H17ClFN5O2/c19-17-23-15(21-7-9-3-1-2-4-11(9)20)13-16(24-17)25(8-22-13)18-5-10(18)14(27)12(26)6-18/h1-4,8,10,12,14,26-27H,5-7H2,(H,21,23,24)/t10-,12-,14+,18-/m0/s1
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
41.5 -10.1n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50379113
PNG
(CHEMBL2012692)
Show SMILES COc1ccc(F)c(F)c1CNc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H18ClF2N5O3/c1-30-11-3-2-10(21)12(22)9(11)5-23-17-13-18(26-19(20)25-17)27(6-24-13)14-7-4-8(7)15(28)16(14)29/h2-3,6-8,14-16,28-29H,4-5H2,1H3,(H,23,25,26)/t7-,8+,14+,15+,16-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
83.2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50379115
PNG
(CHEMBL2012690)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(OCCF)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H21ClFN5O3/c21-20-25-18(23-8-10-2-1-3-11(6-10)30-5-4-22)14-19(26-20)27(9-24-14)15-12-7-13(12)16(28)17(15)29/h1-3,6,9,12-13,15-17,28-29H,4-5,7-8H2,(H,23,25,26)/t12-,13+,15+,16+,17-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
114n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM191063
PNG
(US9181253, 125)
Show SMILES O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3cccc(OCCF)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H21ClFN5O3/c21-19-25-17(23-9-11-2-1-3-12(6-11)30-5-4-22)15-18(26-19)27(10-24-15)20-7-13(20)16(29)14(28)8-20/h1-3,6,10,13-14,16,28-29H,4-5,7-9H2,(H,23,25,26)/t13-,14-,16+,20-/m0/s1
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
114 -9.47n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50100421
PNG
((1R,2S,4S,5S)-4-[2-Chloro-6-(3-iodo-benzylamino)-p...)
Show SMILES OC[C@@]12C[C@@H]1[C@H](C[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C19H19ClIN5O2/c20-18-24-16(22-7-10-2-1-3-11(21)4-10)15-17(25-18)26(9-23-15)13-5-14(28)19(8-27)6-12(13)19/h1-4,9,12-14,27-28H,5-8H2,(H,22,24,25)/t12-,13+,14+,19+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
912n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264170
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2-hydroxy-5-...)
Show SMILES COc1ccc(O)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1S/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14+,15+,16-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.11E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM191064
PNG
(US9181253, 126)
Show SMILES O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc12
Show InChI InChI=1S/C18H16ClF2N5O2/c19-17-24-15(22-6-8-3-9(20)1-2-11(8)21)13-16(25-17)26(7-23-13)18-4-10(18)14(28)12(27)5-18/h1-3,7,10,12,14,27-28H,4-6H2,(H,22,24,25)/t10-,12-,14+,18-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
1.26E+3 -8.04n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163014
PNG
((1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(OC)ccc3OC)nc(Cl)nc12
Show InChI InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50379112
PNG
(CHEMBL2012693)
Show SMILES COc1cc(F)c(F)cc1CNc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H18ClF2N5O3/c1-30-12-4-11(22)10(21)2-7(12)5-23-17-13-18(26-19(20)25-17)27(6-24-13)14-8-3-9(8)15(28)16(14)29/h2,4,6,8-9,14-16,28-29H,3,5H2,1H3,(H,23,25,26)/t8-,9+,14+,15+,16-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.91E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50264169
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2,5-dimethox...)
Show SMILES COc1ccc(OC)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1S/C20H22ClN5O4/c1-29-10-3-4-13(30-2)9(5-10)7-22-18-14-19(25-20(21)24-18)26(8-23-14)15-11-6-12(11)16(27)17(15)28/h3-5,8,11-12,15-17,27-28H,6-7H2,1-2H3,(H,22,24,25)/t11-,12+,15+,16+,17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.62E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264169
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2,5-dimethox...)
Show SMILES COc1ccc(OC)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1S/C20H22ClN5O4/c1-29-10-3-4-13(30-2)9(5-10)7-22-18-14-19(25-20(21)24-18)26(8-23-14)15-11-6-12(11)16(27)17(15)28/h3-5,8,11-12,15-17,27-28H,6-7H2,1-2H3,(H,22,24,25)/t11-,12+,15+,16+,17-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50379115
PNG
(CHEMBL2012690)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(OCCF)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H21ClFN5O3/c21-20-25-18(23-8-10-2-1-3-11(6-10)30-5-4-22)14-19(26-20)27(9-24-14)15-12-7-13(12)16(28)17(15)29/h1-3,6,9,12-13,15-17,28-29H,4-5,7-8H2,(H,23,25,26)/t12-,13+,15+,16+,17-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.58E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM191063
PNG
(US9181253, 125)
Show SMILES O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3cccc(OCCF)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H21ClFN5O3/c21-19-25-17(23-9-11-2-1-3-12(6-11)30-5-4-22)15-18(26-19)27(10-24-15)20-7-13(20)16(29)14(28)8-20/h1-3,6,10,13-14,16,28-29H,4-5,7-9H2,(H,23,25,26)/t13-,14-,16+,20-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
3.58E+3 -7.42n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM191060
PNG
(US9181253, 122)
Show SMILES O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3ccccc3F)nc(Cl)nc12
Show InChI InChI=1S/C18H17ClFN5O2/c19-17-23-15(21-7-9-3-1-2-4-11(9)20)13-16(24-17)25(8-22-13)18-5-10(18)14(27)12(26)6-18/h1-4,8,10,12,14,26-27H,5-7H2,(H,21,23,24)/t10-,12-,14+,18-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
4.79E+3 -7.25n/an/an/an/an/a7.525



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Radioligand binding assays at A1, A2A, and A3ARs were performed according to the procedures described previously. Each tube in the binding assay cont...


US Patent US9181253 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GJ4
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50264170
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2-hydroxy-5-...)
Show SMILES COc1ccc(O)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1S/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14+,15+,16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.87E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50379112
PNG
(CHEMBL2012693)
Show SMILES COc1cc(F)c(F)cc1CNc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H18ClF2N5O3/c1-30-12-4-11(22)10(21)2-7(12)5-23-17-13-18(26-19(20)25-17)27(6-24-13)14-8-3-9(8)15(28)16(14)29/h2,4,6,8-9,14-16,28-29H,3,5H2,1H3,(H,23,25,26)/t8-,9+,14+,15+,16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.51E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation cou...


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50100421
PNG
((1R,2S,4S,5S)-4-[2-Chloro-6-(3-iodo-benzylamino)-p...)
Show SMILES OC[C@@]12C[C@@H]1[C@H](C[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C19H19ClIN5O2/c20-18-24-16(22-7-10-2-1-3-11(21)4-10)15-17(25-18)26(9-23-15)13-5-14(28)19(8-27)6-12(13)19/h1-4,9,12-14,27-28H,5-8H2,(H,22,24,25)/t12-,13+,14+,19+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.73E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50163014
PNG
((1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(OC)ccc3OC)nc(Cl)nc12
Show InChI InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50100421
PNG
((1R,2S,4S,5S)-4-[2-Chloro-6-(3-iodo-benzylamino)-p...)
Show SMILES OC[C@@]12C[C@@H]1[C@H](C[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C19H19ClIN5O2/c20-18-24-16(22-7-10-2-1-3-11(21)4-10)15-17(25-18)26(9-23-15)13-5-14(28)19(8-27)6-12(13)19/h1-4,9,12-14,27-28H,5-8H2,(H,22,24,25)/t12-,13+,14+,19+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.54E+4n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptors (rA2A) in rat brain membrane


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosine A2a receptor


(Mus musculus)
BDBM50163014
PNG
((1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(OC)ccc3OC)nc(Cl)nc12
Show InChI InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.47E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in...


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair