Found 171 hits Enz. Inhib. hit(s) with all data for entry = 50036997 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 A2a
(Rattus norvegicus (rat)) | BDBM50369988
(CHEMBL611583)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(CO)CC3)nc12 |r,wU:5.4,wD:8.8,10.11,(-4.53,-5.43,;-3.37,-4.42,;-1.92,-4.92,;-.76,-3.92,;-1.05,-2.41,;.7,-4.42,;2.66,-3.45,;4.64,-4.42,;3.89,-5.94,;4.73,-7.31,;1.43,-5.94,;.57,-7.31,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.43,-.1,;7.43,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.01,;10.1,-7.78,;10.1,-9.32,;11.43,-10.09,;8.78,-7.01,;8.78,-5.48,;7.43,-3.17,;6.11,-2.41,)| Show InChI InChI=1S/C20H30N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)7-10-3-5-11(8-27)6-4-10/h9-11,14-16,20,27-29H,2-8H2,1H3,(H,22,30)(H2,21,24,25)/t10?,11?,14-,15+,16-,20?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50369988
(CHEMBL611583)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(CO)CC3)nc12 |r,wU:5.4,wD:8.8,10.11,(-4.53,-5.43,;-3.37,-4.42,;-1.92,-4.92,;-.76,-3.92,;-1.05,-2.41,;.7,-4.42,;2.66,-3.45,;4.64,-4.42,;3.89,-5.94,;4.73,-7.31,;1.43,-5.94,;.57,-7.31,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.43,-.1,;7.43,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.01,;10.1,-7.78,;10.1,-9.32,;11.43,-10.09,;8.78,-7.01,;8.78,-5.48,;7.43,-3.17,;6.11,-2.41,)| Show InChI InChI=1S/C20H30N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)7-10-3-5-11(8-27)6-4-10/h9-11,14-16,20,27-29H,2-8H2,1H3,(H,22,30)(H2,21,24,25)/t10?,11?,14-,15+,16-,20?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369097
(CHEMBL604851)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCc1ccccc1 |r| Show InChI InChI=1S/C21H22N6O4/c1-2-23-20(30)17-15(28)16(29)21(31-17)27-11-24-14-18(22)25-13(26-19(14)27)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,15-17,21,28-29H,2,9H2,1H3,(H,23,30)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50009263
((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...)Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369969
(CHEMBL611582)Show SMILES CCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C14H21N5O4/c1-2-3-4-8-17-12(15)9-13(18-8)19(6-16-9)14-11(22)10(21)7(5-20)23-14/h6-7,10-11,14,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,10-,11-,14?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50368341
(CHEMBL610362)Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCCC1CCCC1 |r| Show InChI InChI=1S/C19H25N5O4/c20-17-14-18(23-13(22-17)8-4-3-7-11-5-1-2-6-11)24(10-21-14)19-16(27)15(26)12(9-25)28-19/h10-12,15-16,19,25-27H,1-3,5-7,9H2,(H2,20,22,23)/t12-,15-,16-,19?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369996
(CHEMBL611288)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(CC3)C(=O)OC)nc12 |r,wU:5.4,wD:8.8,10.11,(-4.53,-5.43,;-3.37,-4.42,;-1.92,-4.92,;-.76,-3.92,;-1.05,-2.41,;.7,-4.42,;2.66,-3.45,;4.64,-4.42,;3.89,-5.94,;4.73,-7.31,;1.43,-5.94,;.57,-7.29,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.43,-.1,;7.43,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.01,;10.1,-7.78,;8.78,-7.01,;8.78,-5.48,;10.1,-9.32,;8.76,-10.08,;11.43,-10.09,;11.43,-11.62,;7.43,-3.17,;6.11,-2.41,)| Show InChI InChI=1S/C21H30N6O6/c1-3-23-19(30)16-14(28)15(29)20(33-16)27-9-24-13-17(22)25-12(26-18(13)27)8-10-4-6-11(7-5-10)21(31)32-2/h9-11,14-16,20,28-29H,3-8H2,1-2H3,(H,23,30)(H2,22,25,26)/t10?,11?,14-,15+,16-,20?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50370001
(CHEMBL608948)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(COC(C)=O)CC3)nc12 |r,wU:5.4,wD:8.8,10.11,(-4.53,-5.43,;-3.37,-4.42,;-1.92,-4.92,;-.76,-3.92,;-1.05,-2.41,;.7,-4.42,;2.66,-3.45,;4.64,-4.42,;3.89,-5.95,;4.73,-7.3,;1.43,-5.95,;.57,-7.3,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.44,-.1,;7.44,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.02,;10.1,-7.78,;10.1,-9.32,;11.43,-10.09,;12.77,-9.32,;12.77,-7.78,;14.09,-10.09,;8.78,-7.01,;8.78,-5.48,;7.44,-3.17,;6.11,-2.41,)| Show InChI InChI=1S/C22H32N6O6/c1-3-24-21(32)18-16(30)17(31)22(34-18)28-10-25-15-19(23)26-14(27-20(15)28)8-12-4-6-13(7-5-12)9-33-11(2)29/h10,12-13,16-18,22,30-31H,3-9H2,1-2H3,(H,24,32)(H2,23,26,27)/t12?,13?,16-,17+,18-,22?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50368339
(CHEMBL610651)Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCC1CCCCC1 |r| Show InChI InChI=1S/C19H25N5O4/c20-17-14-18(23-13(22-17)8-4-7-11-5-2-1-3-6-11)24(10-21-14)19-16(27)15(26)12(9-25)28-19/h10-12,15-16,19,25-27H,1-3,5-7,9H2,(H2,20,22,23)/t12-,15-,16-,19?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50015655
((2S,3S,4R)-5-{(R)-6-Amino-2-[2-(4-chloro-phenyl)-e...)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(Cl)cc3)nc12 Show InChI InChI=1S/C20H24ClN7O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369983
(CHEMBL607775)Show SMILES CCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C13H19N5O4/c1-2-3-7-16-11(14)8-12(17-7)18(5-15-8)13-10(21)9(20)6(4-19)22-13/h5-6,9-10,13,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,9-,10-,13?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369997
(CHEMBL611586)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccc(F)cc1 |r| Show InChI InChI=1S/C22H24FN7O4/c1-2-26-21(33)18-16(31)17(32)22(34-18)30-11-27-15-19(24)28-14(29-20(15)30)8-10-25-9-7-12-3-5-13(23)6-4-12/h3-6,11,16-18,22,25,31-32H,2,7,9H2,1H3,(H,26,33)(H2,24,28,29)/t16-,17+,18-,22?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369974
(CHEMBL611291)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccc(CC(=O)OC)cc1 |r| Show InChI InChI=1S/C25H29N7O6/c1-3-28-24(36)21-19(34)20(35)25(38-21)32-13-29-18-22(26)30-16(31-23(18)32)9-11-27-10-8-14-4-6-15(7-5-14)12-17(33)37-2/h4-7,13,19-21,25,27,34-35H,3,8,10,12H2,1-2H3,(H,28,36)(H2,26,30,31)/t19-,20+,21-,25?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369985
(CHEMBL609244)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccccc1 |r| Show InChI InChI=1S/C22H25N7O4/c1-2-25-21(32)18-16(30)17(31)22(33-18)29-12-26-15-19(23)27-14(28-20(15)29)9-11-24-10-8-13-6-4-3-5-7-13/h3-7,12,16-18,22,24,30-31H,2,8,10H2,1H3,(H,25,32)(H2,23,27,28)/t16-,17+,18-,22?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 9.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50368336
(CHEMBL609493)Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC1CCCCC1 |r| Show InChI InChI=1S/C18H23N5O4/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h9-11,14-15,18,24-26H,1-5,8H2,(H2,19,21,22)/t11-,14-,15-,18?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50369976
(CHEMBL608753)Show SMILES Nc1nc(CO)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H15N5O5/c12-9-6-10(15-5(2-18)14-9)16(3-13-6)11-8(20)7(19)4(1-17)21-11/h3-4,7-8,11,17-20H,1-2H2,(H2,12,14,15)/t4-,7-,8-,11?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 10.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369995
(CHEMBL609825)Show SMILES CCCOCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H23N5O5/c1-2-4-24-5-3-9-18-13(16)10-14(19-9)20(7-17-10)15-12(23)11(22)8(6-21)25-15/h7-8,11-12,15,21-23H,2-6H2,1H3,(H2,16,18,19)/t8-,11-,12-,15?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 10.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369975
(CHEMBL609543)Show SMILES CCCOCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C14H21N5O5/c1-2-3-23-5-8-17-12(15)9-13(18-8)19(6-16-9)14-11(22)10(21)7(4-20)24-14/h6-7,10-11,14,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,10-,11-,14?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 10.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50370010
(CHEMBL608461)Show SMILES Cc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 |r| Show InChI InChI=1S/C19H23N5O5/c1-10-2-4-11(5-3-10)6-7-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369168
(CHEMBL608918)Show SMILES CCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C16H25N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 12.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM21220
((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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
PubMed
| 12.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369981
(CHEMBL608947)Show SMILES CCOCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H23N5O5/c1-2-24-5-3-4-9-18-13(16)10-14(19-9)20(7-17-10)15-12(23)11(22)8(6-21)25-15/h7-8,11-12,15,21-23H,2-6H2,1H3,(H2,16,18,19)/t8-,11-,12-,15?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 12.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM21220
((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
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| 13.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50370001
(CHEMBL608948)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(COC(C)=O)CC3)nc12 |r,wU:5.4,wD:8.8,10.11,(-4.53,-5.43,;-3.37,-4.42,;-1.92,-4.92,;-.76,-3.92,;-1.05,-2.41,;.7,-4.42,;2.66,-3.45,;4.64,-4.42,;3.89,-5.95,;4.73,-7.3,;1.43,-5.95,;.57,-7.3,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.44,-.1,;7.44,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.02,;10.1,-7.78,;10.1,-9.32,;11.43,-10.09,;12.77,-9.32,;12.77,-7.78,;14.09,-10.09,;8.78,-7.01,;8.78,-5.48,;7.44,-3.17,;6.11,-2.41,)| Show InChI InChI=1S/C22H32N6O6/c1-3-24-21(32)18-16(30)17(31)22(34-18)28-10-25-15-19(23)26-14(27-20(15)28)8-12-4-6-13(7-5-12)9-33-11(2)29/h10,12-13,16-18,22,30-31H,3-9H2,1-2H3,(H,24,32)(H2,23,26,27)/t12?,13?,16-,17+,18-,22?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369100
(CHEMBL606319)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCn1ccnc1 |r| Show InChI InChI=1S/C18H20N8O4/c1-2-21-17(29)14-12(27)13(28)18(30-14)26-9-22-11-15(19)23-10(24-16(11)26)4-3-6-25-7-5-20-8-25/h5,7-9,12-14,18,27-28H,2,6H2,1H3,(H,21,29)(H2,19,23,24)/t12-,13+,14-,18?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 16.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50208788
((2R,3R,4S,5R)-2-(6-amino-2-phenethoxy-9H-purin-9-y...)Show SMILES Nc1nc(OCCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50370005
(CHEMBL608464)Show SMILES Nc1nc(OCCCCC2CCCCC2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H31N5O5/c21-17-14-18(25(11-22-14)19-16(28)15(27)13(10-26)30-19)24-20(23-17)29-9-5-4-8-12-6-2-1-3-7-12/h11-13,15-16,19,26-28H,1-10H2,(H2,21,23,24)/t13-,15-,16-,19?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50369975
(CHEMBL609543)Show SMILES CCCOCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C14H21N5O5/c1-2-3-23-5-8-17-12(15)9-13(18-8)19(6-16-9)14-11(22)10(21)7(4-20)24-14/h6-7,10-11,14,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,10-,11-,14?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 18.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM35804
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12 Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369088
(CHEMBL604649)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1cccs1 |r| Show InChI InChI=1S/C18H18N6O4S/c1-2-20-17(27)14-12(25)13(26)18(28-14)24-8-21-11-15(19)22-10(23-16(11)24)6-5-9-4-3-7-29-9/h3-4,7-8,12-14,18,25-26H,2H2,1H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 19.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369966
(CHEMBL612216)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(CC3)C(O)=O)nc12 |r,wU:5.4,wD:8.8,10.11,(-4.53,-5.43,;-3.37,-4.42,;-1.92,-4.92,;-.76,-3.92,;-1.05,-2.41,;.7,-4.42,;2.66,-3.45,;4.64,-4.42,;3.89,-5.94,;4.73,-7.31,;1.43,-5.94,;.57,-7.29,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.43,-.1,;7.43,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.01,;10.1,-7.78,;8.78,-7.01,;8.78,-5.48,;10.1,-9.32,;11.43,-10.09,;8.76,-10.08,;7.43,-3.17,;6.11,-2.41,)| Show InChI InChI=1S/C20H28N6O6/c1-2-22-18(29)15-13(27)14(28)19(32-15)26-8-23-12-16(21)24-11(25-17(12)26)7-9-3-5-10(6-4-9)20(30)31/h8-10,13-15,19,27-28H,2-7H2,1H3,(H,22,29)(H,30,31)(H2,21,24,25)/t9?,10?,13-,14+,15-,19?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 20.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369976
(CHEMBL608753)Show SMILES Nc1nc(CO)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H15N5O5/c12-9-6-10(15-5(2-18)14-9)16(3-13-6)11-8(20)7(19)4(1-17)21-11/h3-4,7-8,11,17-20H,1-2H2,(H2,12,14,15)/t4-,7-,8-,11?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 20.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369085
(CHEMBL603602)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C20H20N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(27)7-4-10/h3-4,6-7,9,14-16,20,27-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 20.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50368391
(CHEMBL606230)Show SMILES CCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C12H17N5O4/c1-2-6-15-10(13)7-11(16-6)17(4-14-7)12-9(20)8(19)5(3-18)21-12/h4-5,8-9,12,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,8-,9-,12?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 21.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369092
(CHEMBL604234)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(cc1)[N+]([O-])=O |r| Show InChI InChI=1S/C20H19N7O6/c1-2-22-19(30)16-14(28)15(29)20(33-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(7-4-10)27(31)32/h3-4,6-7,9,14-16,20,28-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 21.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50208816
((2R,3R,4S,5R)-2-(6-amino-2-(2-cyclohexylethoxy)-9H...)Show SMILES Nc1nc(OCCC2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H27N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50370007
(CHEMBL610992)Show SMILES Nc1nc(OCCCC2CCCCC2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H29N5O5/c20-16-13-17(24(10-21-13)18-15(27)14(26)12(9-25)29-18)23-19(22-16)28-8-4-7-11-5-2-1-3-6-11/h10-12,14-15,18,25-27H,1-9H2,(H2,20,22,23)/t12-,14-,15-,18?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50368329
(CHEMBL608298)Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#CCCC1CCCCC1 |r| Show InChI InChI=1S/C20H27N5O4/c21-18-15-19(25(11-22-15)20-17(28)16(27)13(10-26)29-20)24-14(23-18)9-5-4-8-12-6-2-1-3-7-12/h11-13,16-17,20,26-28H,1-4,6-8,10H2,(H2,21,23,24)/t13-,16-,17-,20?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50369097
(CHEMBL604851)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCc1ccccc1 |r| Show InChI InChI=1S/C21H22N6O4/c1-2-23-20(30)17-15(28)16(29)21(31-17)27-11-24-14-18(22)25-13(26-19(14)27)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,15-17,21,28-29H,2,9H2,1H3,(H,23,30)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 27.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369084
(CHEMBL604440)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCN1CCOCC1 |r| Show InChI InChI=1S/C19H25N7O5/c1-2-21-18(29)15-13(27)14(28)19(31-15)26-10-22-12-16(20)23-11(24-17(12)26)4-3-5-25-6-8-30-9-7-25/h10,13-15,19,27-28H,2,5-9H2,1H3,(H,21,29)(H2,20,23,24)/t13-,14+,15-,19?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 27.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50369996
(CHEMBL611288)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(CC3CCC(CC3)C(=O)OC)nc12 |r,wU:5.4,wD:8.8,10.11,(-4.53,-5.43,;-3.37,-4.42,;-1.92,-4.92,;-.76,-3.92,;-1.05,-2.41,;.7,-4.42,;2.66,-3.45,;4.64,-4.42,;3.89,-5.94,;4.73,-7.31,;1.43,-5.94,;.57,-7.29,;4.66,-2.89,;3.76,-1.64,;4.66,-.4,;6.11,-.87,;7.43,-.1,;7.43,1.44,;8.78,-.87,;8.78,-2.41,;10.11,-3.17,;10.11,-4.71,;11.44,-5.47,;11.44,-7.01,;10.1,-7.78,;8.78,-7.01,;8.78,-5.48,;10.1,-9.32,;8.76,-10.08,;11.43,-10.09,;11.43,-11.62,;7.43,-3.17,;6.11,-2.41,)| Show InChI InChI=1S/C21H30N6O6/c1-3-23-19(30)16-14(28)15(29)20(33-16)27-9-24-13-17(22)25-12(26-18(13)27)8-10-4-6-11(7-5-10)21(31)32-2/h9-11,14-16,20,28-29H,3-8H2,1-2H3,(H,23,30)(H2,22,25,26)/t10?,11?,14-,15+,16-,20?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 28.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369970
(CHEMBL610138)Show SMILES COc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 |r| Show InChI InChI=1S/C19H23N5O6/c1-28-11-4-2-10(3-5-11)6-7-29-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)30-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369993
(CHEMBL607613)Show SMILES COc1ccccc1CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C19H23N5O6/c1-28-11-5-3-2-4-10(11)6-7-29-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)30-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369110
(CHEMBL605685)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(C)cc1 |r| Show InChI InChI=1S/C21H22N6O4/c1-3-23-20(30)17-15(28)16(29)21(31-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12-6-4-11(2)5-7-12/h4-7,10,15-17,21,28-29H,3H2,1-2H3,(H,23,30)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 36.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50368387
(CHEMBL607728)Show SMILES Nc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)C#C |r| Show InChI InChI=1S/C12H13N5O4/c1-2-6-15-10(13)7-11(16-6)17(4-14-7)12-9(20)8(19)5(3-18)21-12/h1,4-5,8-9,12,18-20H,3H2,(H2,13,15,16)/t5-,8-,9-,12?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 37.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50369987
(CHEMBL608460)Show SMILES COCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C12H17N5O5/c1-21-3-6-15-10(13)7-11(16-6)17(4-14-7)12-9(20)8(19)5(2-18)22-12/h4-5,8-9,12,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,8-,9-,12?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 38.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369979
(CHEMBL611290)Show SMILES Cc1ccccc1CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C19H23N5O5/c1-10-4-2-3-5-11(10)6-7-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369998
(CHEMBL607773)Show SMILES COc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1OC |r| Show InChI InChI=1S/C20H25N5O7/c1-29-11-4-3-10(7-12(11)30-2)5-6-31-20-23-17(21)14-18(24-20)25(9-22-14)19-16(28)15(27)13(8-26)32-19/h3-4,7,9,13,15-16,19,26-28H,5-6,8H2,1-2H3,(H2,21,23,24)/t13-,15-,16-,19?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369999
(CHEMBL608181)Show SMILES Nc1nc(CCO)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C12H17N5O5/c13-10-7-11(16-6(15-10)1-2-18)17(4-14-7)12-9(21)8(20)5(3-19)22-12/h4-5,8-9,12,18-21H,1-3H2,(H2,13,15,16)/t5-,8-,9-,12?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 40.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369102
(CHEMBL605265)Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1nccs1 |r| Show InChI InChI=1S/C17H17N7O4S/c1-2-19-16(27)13-11(25)12(26)17(28-13)24-7-21-10-14(18)22-8(23-15(10)24)3-4-9-20-5-6-29-9/h5-7,11-13,17,25-26H,2H2,1H3,(H,19,27)(H2,18,22,23)/t11-,12+,13-,17?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 41.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum |
J Med Chem 44: 531-9 (2001)
BindingDB Entry DOI: 10.7270/Q20Z740K |
More data for this
Ligand-Target Pair | |
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