BindingDB logo
myBDB logout

PubMed code 11714602

Compile data set for download or QSAR
Found 18 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 A3


(Homo sapiens (Human))
BDBM50366768
PNG
(CHEMBL611561)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C26H34N10O7/c1-2-27-25(39)22-20(37)21(38)26(42-22)35-14-32-19-23(30-13-31-24(19)35)29-12-8-6-4-3-5-7-11-28-15-9-10-16(36(40)41)18-17(15)33-43-34-18/h9-10,13-14,20-22,26,28,37-38H,2-8,11-12H2,1H3,(H,27,39)(H,29,30,31)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
7.40n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
8.20n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
15n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50366767
PNG
(CHEMBL611273)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C24H30N10O7/c1-2-25-23(37)20-18(35)19(36)24(40-20)33-12-30-17-21(28-11-29-22(17)33)27-10-6-4-3-5-9-26-13-7-8-14(34(38)39)16-15(13)31-41-32-16/h7-8,11-12,18-20,24,26,35-36H,2-6,9-10H2,1H3,(H,25,37)(H,27,28,29)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
24n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50366766
PNG
(CHEMBL611562)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C28H38N10O7/c1-2-29-27(41)24-22(39)23(40)28(44-24)37-16-34-21-25(32-15-33-26(21)37)31-14-10-8-6-4-3-5-7-9-13-30-17-11-12-18(38(42)43)20-19(17)35-45-36-20/h11-12,15-16,22-24,28,30,39-40H,2-10,13-14H2,1H3,(H,29,41)(H,31,32,33)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
28n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50366765
PNG
(CHEMBL611552)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C20H22N10O7/c1-2-21-19(33)16-14(31)15(32)20(36-16)29-8-26-13-17(24-7-25-18(13)29)23-6-5-22-9-3-4-10(30(34)35)12-11(9)27-37-28-12/h3-4,7-8,14-16,20,22,31-32H,2,5-6H2,1H3,(H,21,33)(H,23,24,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
56n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
>200n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50366769
PNG
(CHEMBL611274)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C22H26N10O7/c1-2-23-21(35)18-16(33)17(34)22(38-18)31-10-28-15-19(26-9-27-20(15)31)25-8-4-3-7-24-11-5-6-12(32(36)37)14-13(11)29-39-30-14/h5-6,9-10,16-18,22,24,33-34H,2-4,7-8H2,1H3,(H,23,35)(H,25,26,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
381n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50366768
PNG
(CHEMBL611561)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C26H34N10O7/c1-2-27-25(39)22-20(37)21(38)26(42-22)35-14-32-19-23(30-13-31-24(19)35)29-12-8-6-4-3-5-7-11-28-15-9-10-16(36(40)41)18-17(15)33-43-34-18/h9-10,13-14,20-22,26,28,37-38H,2-8,11-12H2,1H3,(H,27,39)(H,29,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
3.48E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50366768
PNG
(CHEMBL611561)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C26H34N10O7/c1-2-27-25(39)22-20(37)21(38)26(42-22)35-14-32-19-23(30-13-31-24(19)35)29-12-8-6-4-3-5-7-11-28-15-9-10-16(36(40)41)18-17(15)33-43-34-18/h9-10,13-14,20-22,26,28,37-38H,2-8,11-12H2,1H3,(H,27,39)(H,29,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
5.10E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50366767
PNG
(CHEMBL611273)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C24H30N10O7/c1-2-25-23(37)20-18(35)19(36)24(40-20)33-12-30-17-21(28-11-29-22(17)33)27-10-6-4-3-5-9-26-13-7-8-14(34(38)39)16-15(13)31-41-32-16/h7-8,11-12,18-20,24,26,35-36H,2-6,9-10H2,1H3,(H,25,37)(H,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
6.08E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50366766
PNG
(CHEMBL611562)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C28H38N10O7/c1-2-29-27(41)24-22(39)23(40)28(44-24)37-16-34-21-25(32-15-33-26(21)37)31-14-10-8-6-4-3-5-7-9-13-30-17-11-12-18(38(42)43)20-19(17)35-45-36-20/h11-12,15-16,22-24,28,30,39-40H,2-10,13-14H2,1H3,(H,29,41)(H,31,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
6.10E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50366766
PNG
(CHEMBL611562)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C28H38N10O7/c1-2-29-27(41)24-22(39)23(40)28(44-24)37-16-34-21-25(32-15-33-26(21)37)31-14-10-8-6-4-3-5-7-9-13-30-17-11-12-18(38(42)43)20-19(17)35-45-36-20/h11-12,15-16,22-24,28,30,39-40H,2-10,13-14H2,1H3,(H,29,41)(H,31,32,33)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
6.35E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50366765
PNG
(CHEMBL611552)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C20H22N10O7/c1-2-21-19(33)16-14(31)15(32)20(36-16)29-8-26-13-17(24-7-25-18(13)29)23-6-5-22-9-3-4-10(30(34)35)12-11(9)27-37-28-12/h3-4,7-8,14-16,20,22,31-32H,2,5-6H2,1H3,(H,21,33)(H,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
6.75E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50366769
PNG
(CHEMBL611274)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C22H26N10O7/c1-2-23-21(35)18-16(33)17(34)22(38-18)31-10-28-15-19(26-9-27-20(15)31)25-8-4-3-7-24-11-5-6-12(32(36)37)14-13(11)29-39-30-14/h5-6,9-10,16-18,22,24,33-34H,2-4,7-8H2,1H3,(H,23,35)(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50366769
PNG
(CHEMBL611274)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C22H26N10O7/c1-2-23-21(35)18-16(33)17(34)22(38-18)31-10-28-15-19(26-9-27-20(15)31)25-8-4-3-7-24-11-5-6-12(32(36)37)14-13(11)29-39-30-14/h5-6,9-10,16-18,22,24,33-34H,2-4,7-8H2,1H3,(H,23,35)(H,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50366765
PNG
(CHEMBL611552)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C20H22N10O7/c1-2-21-19(33)16-14(31)15(32)20(36-16)29-8-26-13-17(24-7-25-18(13)29)23-6-5-22-9-3-4-10(30(34)35)12-11(9)27-37-28-12/h3-4,7-8,14-16,20,22,31-32H,2,5-6H2,1H3,(H,21,33)(H,23,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50366767
PNG
(CHEMBL611273)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C24H30N10O7/c1-2-25-23(37)20-18(35)19(36)24(40-20)33-12-30-17-21(28-11-29-22(17)33)27-10-6-4-3-5-9-26-13-7-8-14(34(38)39)16-15(13)31-41-32-16/h7-8,11-12,18-20,24,26,35-36H,2-6,9-10H2,1H3,(H,25,37)(H,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%