Found 36 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50292320
(CHEMBL400746 | N-(4-(9-((2R,3R,4S,5R)-3,4-dihydrox...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |^1:4| Show InChI InChI=1S/C31H36N7O6/c1-30(2)20-10-7-18(13-21(20)31(3,4)38(30)43)28(42)32-12-11-17-5-8-19(9-6-17)36-26-23-27(34-15-33-26)37(16-35-23)29-25(41)24(40)22(14-39)44-29/h5-10,13,15-16,22,24-25,29,39-41H,11-12,14H2,1-4H3,(H,32,42)(H,33,34,36)/t22-,24-,25-,29-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50219389
(3,5-di-tert-butyl-N-(6-(9-((2R,3R,4S,5R)-3,4-dihyd...)Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C31H46N6O6/c1-30(2,3)19-13-18(14-20(23(19)39)31(4,5)6)28(42)33-12-10-8-7-9-11-32-26-22-27(35-16-34-26)37(17-36-22)29-25(41)24(40)21(15-38)43-29/h13-14,16-17,21,24-25,29,38-41H,7-12,15H2,1-6H3,(H,33,42)(H,32,34,35)/t21-,24-,25-,29-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50292321
(CHEMBL249677 | N6-[6-[1,1,3,3-tetramethylisoindoli...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |^1:4| Show InChI InChI=1S/C29H40N7O6/c1-28(2)18-10-9-17(13-19(18)29(3,4)36(28)41)26(40)31-12-8-6-5-7-11-30-24-21-25(33-15-32-24)35(16-34-21)27-23(39)22(38)20(14-37)42-27/h9-10,13,15-16,20,22-23,27,37-39H,5-8,11-12,14H2,1-4H3,(H,31,40)(H,30,32,33)/t20-,22-,23-,27-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50219387
(3,5-di-tert-butyl-N-(2-{4-[9-((2R,3R,4S,5R)-3,4-di...)Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 Show InChI InChI=1S/C33H42N6O6/c1-32(2,3)21-13-19(14-22(25(21)41)33(4,5)6)30(44)34-12-11-18-7-9-20(10-8-18)38-28-24-29(36-16-35-28)39(17-37-24)31-27(43)26(42)23(15-40)45-31/h7-10,13-14,16-17,23,26-27,31,40-43H,11-12,15H2,1-6H3,(H,34,44)(H,35,36,38)/t23-,26-,27-,31-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50219389
(3,5-di-tert-butyl-N-(6-(9-((2R,3R,4S,5R)-3,4-dihyd...)Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C31H46N6O6/c1-30(2,3)19-13-18(14-20(23(19)39)31(4,5)6)28(42)33-12-10-8-7-9-11-32-26-22-27(35-16-34-26)37(17-36-22)29-25(41)24(40)21(15-38)43-29/h13-14,16-17,21,24-25,29,38-41H,7-12,15H2,1-6H3,(H,33,42)(H,32,34,35)/t21-,24-,25-,29-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50292322
((2R,3R,4S,5R)-2-(6-((1-hydroxy-2,2,5,5-tetramethyl...)Show SMILES CC1(C)CC(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] |w:4.4,^1:29| Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50292319
(CHEMBL250316 | N6-(2,2,6,6-tetramethylpiperidin-1-...)Show SMILES CC1(C)CC(CC(C)(C)N1[O])Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |^1:10| Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,23)/t11-,13-,14-,17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50219387
(3,5-di-tert-butyl-N-(2-{4-[9-((2R,3R,4S,5R)-3,4-di...)Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 Show InChI InChI=1S/C33H42N6O6/c1-32(2,3)21-13-19(14-22(25(21)41)33(4,5)6)30(44)34-12-11-18-7-9-20(10-8-18)38-28-24-29(36-16-35-28)39(17-37-24)31-27(43)26(42)23(15-40)45-31/h7-10,13-14,16-17,23,26-27,31,40-43H,11-12,15H2,1-6H3,(H,34,44)(H,35,36,38)/t23-,26-,27-,31-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 84 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50292321
(CHEMBL249677 | N6-[6-[1,1,3,3-tetramethylisoindoli...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |^1:4| Show InChI InChI=1S/C29H40N7O6/c1-28(2)18-10-9-17(13-19(18)29(3,4)36(28)41)26(40)31-12-8-6-5-7-11-30-24-21-25(33-15-32-24)35(16-34-21)27-23(39)22(38)20(14-37)42-27/h9-10,13,15-16,20,22-23,27,37-39H,5-8,11-12,14H2,1-4H3,(H,31,40)(H,30,32,33)/t20-,22-,23-,27-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 89 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50292323
(CHEMBL400567 | N6-(1,1,3,3-tetramethylisoindolin-2...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |^1:4| Show InChI InChI=1S/C22H27N6O5/c1-21(2)12-6-5-11(7-13(12)22(3,4)28(21)32)26-18-15-19(24-9-23-18)27(10-25-15)20-17(31)16(30)14(8-29)33-20/h5-7,9-10,14,16-17,20,29-31H,8H2,1-4H3,(H,23,24,26)/t14-,16-,17-,20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50292320
(CHEMBL400746 | N-(4-(9-((2R,3R,4S,5R)-3,4-dihydrox...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |^1:4| Show InChI InChI=1S/C31H36N7O6/c1-30(2)20-10-7-18(13-21(20)31(3,4)38(30)43)28(42)32-12-11-17-5-8-19(9-6-17)36-26-23-27(34-15-33-26)37(16-35-23)29-25(41)24(40)22(14-39)44-29/h5-10,13,15-16,22,24-25,29,39-41H,11-12,14H2,1-4H3,(H,32,42)(H,33,34,36)/t22-,24-,25-,29-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50219388
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(1,1,3,3-tetr...)Show SMILES CC1(C)NC(C)(C)c2cc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 Show InChI InChI=1S/C22H28N6O4/c1-21(2)12-6-5-11(7-13(12)22(3,4)27-21)26-18-15-19(24-9-23-18)28(10-25-15)20-17(31)16(30)14(8-29)32-20/h5-7,9-10,14,16-17,20,27,29-31H,8H2,1-4H3,(H,23,24,26)/t14-,16-,17-,20-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50219388
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(1,1,3,3-tetr...)Show SMILES CC1(C)NC(C)(C)c2cc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 Show InChI InChI=1S/C22H28N6O4/c1-21(2)12-6-5-11(7-13(12)22(3,4)27-21)26-18-15-19(24-9-23-18)28(10-25-15)20-17(31)16(30)14(8-29)32-20/h5-7,9-10,14,16-17,20,27,29-31H,8H2,1-4H3,(H,23,24,26)/t14-,16-,17-,20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50292323
(CHEMBL400567 | N6-(1,1,3,3-tetramethylisoindolin-2...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |^1:4| Show InChI InChI=1S/C22H27N6O5/c1-21(2)12-6-5-11(7-13(12)22(3,4)28(21)32)26-18-15-19(24-9-23-18)27(10-25-15)20-17(31)16(30)14(8-29)33-20/h5-7,9-10,14,16-17,20,29-31H,8H2,1-4H3,(H,23,24,26)/t14-,16-,17-,20-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50292320
(CHEMBL400746 | N-(4-(9-((2R,3R,4S,5R)-3,4-dihydrox...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |^1:4| Show InChI InChI=1S/C31H36N7O6/c1-30(2)20-10-7-18(13-21(20)31(3,4)38(30)43)28(42)32-12-11-17-5-8-19(9-6-17)36-26-23-27(34-15-33-26)37(16-35-23)29-25(41)24(40)22(14-39)44-29/h5-10,13,15-16,22,24-25,29,39-41H,11-12,14H2,1-4H3,(H,32,42)(H,33,34,36)/t22-,24-,25-,29-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.45E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50219386
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)Show SMILES CC1(C)CC(CC(C)(C)N1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C19H30N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-14,17,24,26-28H,5-7H2,1-4H3,(H,20,21,23)/t11-,13-,14-,17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A1 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50292319
(CHEMBL250316 | N6-(2,2,6,6-tetramethylpiperidin-1-...)Show SMILES CC1(C)CC(CC(C)(C)N1[O])Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |^1:10| Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,23)/t11-,13-,14-,17-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.56E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50219387
(3,5-di-tert-butyl-N-(2-{4-[9-((2R,3R,4S,5R)-3,4-di...)Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 Show InChI InChI=1S/C33H42N6O6/c1-32(2,3)21-13-19(14-22(25(21)41)33(4,5)6)30(44)34-12-11-18-7-9-20(10-8-18)38-28-24-29(36-16-35-28)39(17-37-24)31-27(43)26(42)23(15-40)45-31/h7-10,13-14,16-17,23,26-27,31,40-43H,11-12,15H2,1-6H3,(H,34,44)(H,35,36,38)/t23-,26-,27-,31-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50219389
(3,5-di-tert-butyl-N-(6-(9-((2R,3R,4S,5R)-3,4-dihyd...)Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C31H46N6O6/c1-30(2,3)19-13-18(14-20(23(19)39)31(4,5)6)28(42)33-12-10-8-7-9-11-32-26-22-27(35-16-34-26)37(17-36-22)29-25(41)24(40)21(15-38)43-29/h13-14,16-17,21,24-25,29,38-41H,7-12,15H2,1-6H3,(H,33,42)(H,32,34,35)/t21-,24-,25-,29-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50219386
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)Show SMILES CC1(C)CC(CC(C)(C)N1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C19H30N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-14,17,24,26-28H,5-7H2,1-4H3,(H,20,21,23)/t11-,13-,14-,17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50219387
(3,5-di-tert-butyl-N-(2-{4-[9-((2R,3R,4S,5R)-3,4-di...)Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 Show InChI InChI=1S/C33H42N6O6/c1-32(2,3)21-13-19(14-22(25(21)41)33(4,5)6)30(44)34-12-11-18-7-9-20(10-8-18)38-28-24-29(36-16-35-28)39(17-37-24)31-27(43)26(42)23(15-40)45-31/h7-10,13-14,16-17,23,26-27,31,40-43H,11-12,15H2,1-6H3,(H,34,44)(H,35,36,38)/t23-,26-,27-,31-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50292322
((2R,3R,4S,5R)-2-(6-((1-hydroxy-2,2,5,5-tetramethyl...)Show SMILES CC1(C)CC(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] |w:4.4,^1:29| Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50292322
((2R,3R,4S,5R)-2-(6-((1-hydroxy-2,2,5,5-tetramethyl...)Show SMILES CC1(C)CC(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] |w:4.4,^1:29| Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50292323
(CHEMBL400567 | N6-(1,1,3,3-tetramethylisoindolin-2...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |^1:4| Show InChI InChI=1S/C22H27N6O5/c1-21(2)12-6-5-11(7-13(12)22(3,4)28(21)32)26-18-15-19(24-9-23-18)27(10-25-15)20-17(31)16(30)14(8-29)33-20/h5-7,9-10,14,16-17,20,29-31H,8H2,1-4H3,(H,23,24,26)/t14-,16-,17-,20-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50292319
(CHEMBL250316 | N6-(2,2,6,6-tetramethylpiperidin-1-...)Show SMILES CC1(C)CC(CC(C)(C)N1[O])Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |^1:10| Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,23)/t11-,13-,14-,17-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50292321
(CHEMBL249677 | N6-[6-[1,1,3,3-tetramethylisoindoli...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |^1:4| Show InChI InChI=1S/C29H40N7O6/c1-28(2)18-10-9-17(13-19(18)29(3,4)36(28)41)26(40)31-12-8-6-5-7-11-30-24-21-25(33-15-32-24)35(16-34-21)27-23(39)22(38)20(14-37)42-27/h9-10,13,15-16,20,22-23,27,37-39H,5-8,11-12,14H2,1-4H3,(H,31,40)(H,30,32,33)/t20-,22-,23-,27-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50219388
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(1,1,3,3-tetr...)Show SMILES CC1(C)NC(C)(C)c2cc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 Show InChI InChI=1S/C22H28N6O4/c1-21(2)12-6-5-11(7-13(12)22(3,4)27-21)26-18-15-19(24-9-23-18)28(10-25-15)20-17(31)16(30)14(8-29)32-20/h5-7,9-10,14,16-17,20,27,29-31H,8H2,1-4H3,(H,23,24,26)/t14-,16-,17-,20-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50292319
(CHEMBL250316 | N6-(2,2,6,6-tetramethylpiperidin-1-...)Show SMILES CC1(C)CC(CC(C)(C)N1[O])Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |^1:10| Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,23)/t11-,13-,14-,17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50219389
(3,5-di-tert-butyl-N-(6-(9-((2R,3R,4S,5R)-3,4-dihyd...)Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C31H46N6O6/c1-30(2,3)19-13-18(14-20(23(19)39)31(4,5)6)28(42)33-12-10-8-7-9-11-32-26-22-27(35-16-34-26)37(17-36-22)29-25(41)24(40)21(15-38)43-29/h13-14,16-17,21,24-25,29,38-41H,7-12,15H2,1-6H3,(H,33,42)(H,32,34,35)/t21-,24-,25-,29-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50292323
(CHEMBL400567 | N6-(1,1,3,3-tetramethylisoindolin-2...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |^1:4| Show InChI InChI=1S/C22H27N6O5/c1-21(2)12-6-5-11(7-13(12)22(3,4)28(21)32)26-18-15-19(24-9-23-18)27(10-25-15)20-17(31)16(30)14(8-29)33-20/h5-7,9-10,14,16-17,20,29-31H,8H2,1-4H3,(H,23,24,26)/t14-,16-,17-,20-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50219386
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)Show SMILES CC1(C)CC(CC(C)(C)N1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C19H30N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-14,17,24,26-28H,5-7H2,1-4H3,(H,20,21,23)/t11-,13-,14-,17-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2B receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50219388
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(1,1,3,3-tetr...)Show SMILES CC1(C)NC(C)(C)c2cc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 Show InChI InChI=1S/C22H28N6O4/c1-21(2)12-6-5-11(7-13(12)22(3,4)27-21)26-18-15-19(24-9-23-18)28(10-25-15)20-17(31)16(30)14(8-29)32-20/h5-7,9-10,14,16-17,20,27,29-31H,8H2,1-4H3,(H,23,24,26)/t14-,16-,17-,20-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50292320
(CHEMBL400746 | N-(4-(9-((2R,3R,4S,5R)-3,4-dihydrox...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |^1:4| Show InChI InChI=1S/C31H36N7O6/c1-30(2)20-10-7-18(13-21(20)31(3,4)38(30)43)28(42)32-12-11-17-5-8-19(9-6-17)36-26-23-27(34-15-33-26)37(16-35-23)29-25(41)24(40)22(14-39)44-29/h5-10,13,15-16,22,24-25,29,39-41H,11-12,14H2,1-4H3,(H,32,42)(H,33,34,36)/t22-,24-,25-,29-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50292321
(CHEMBL249677 | N6-[6-[1,1,3,3-tetramethylisoindoli...)Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |^1:4| Show InChI InChI=1S/C29H40N7O6/c1-28(2)18-10-9-17(13-19(18)29(3,4)36(28)41)26(40)31-12-8-6-5-7-11-30-24-21-25(33-15-32-24)35(16-34-21)27-23(39)22(38)20(14-37)42-27/h9-10,13,15-16,20,22-23,27,37-39H,5-8,11-12,14H2,1-4H3,(H,31,40)(H,30,32,33)/t20-,22-,23-,27-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A2A receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50292322
((2R,3R,4S,5R)-2-(6-((1-hydroxy-2,2,5,5-tetramethyl...)Show SMILES CC1(C)CC(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] |w:4.4,^1:29| Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.12E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50219386
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)Show SMILES CC1(C)CC(CC(C)(C)N1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C19H30N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-14,17,24,26-28H,5-7H2,1-4H3,(H,20,21,23)/t11-,13-,14-,17-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Monash University (Parkville Campus)
Curated by ChEMBL
| Assay Description
Binding affinity to adenosine A3 receptor |
Bioorg Med Chem Lett 17: 5437-41 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.035
BindingDB Entry DOI: 10.7270/Q2VX0G7M |
More data for this
Ligand-Target Pair | |
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