Found 1073 hits with Last Name = 'macdonald' and Initial = 'tl' 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 A3
(Homo sapiens (Human)) | BDBM50118812
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r| Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 0.215 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
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 A3
(Homo sapiens (Human)) | BDBM50182974
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.542 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM21221
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
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CHEMBL
MCE
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.637 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182971
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)Show SMILES CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16+,17-,18+,22-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.709 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182987
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(4-me...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#Cc1ccc(OC)cc1 Show InChI InChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.748 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182965
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccc(OC)cc1 Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-15(31)13-6-8-14(35-3)9-7-13)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.754 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182962
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C23H26N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h5-9,12,14,17-19,23,30-32H,3-4H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.763 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
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 A3
(Homo sapiens (Human)) | BDBM50182964
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(hex-1-y...)Show SMILES CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C20H28N6O4/c1-4-7-8-9-10-12-24-17(21-5-2)13-18(25-12)26(11-23-13)20-15(28)14(27)16(30-20)19(29)22-6-3/h11,14-16,20,27-28H,4-8H2,1-3H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.02 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | 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
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CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
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Similars
| Article
PubMed
| 1.04 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182967
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(OC)c1 Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)10-9-15(31)13-7-6-8-14(11-13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-8,11-12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50182967
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(OC)c1 Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)10-9-15(31)13-7-6-8-14(11-13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-8,11-12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182977
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(6-hydro...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCCO Show InChI InChI=1S/C20H28N6O5/c1-3-21-17-13-18(25-12(24-17)9-7-5-6-8-10-27)26(11-23-13)20-15(29)14(28)16(31-20)19(30)22-4-2/h11,14-16,20,27-29H,3-6,8,10H2,1-2H3,(H,22,30)(H,21,24,25)/t14-,15+,16-,20+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182976
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1[N+]([O-])=O Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)10-9-14(31)12-7-5-6-8-13(12)30(35)36/h5-8,11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182968
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1 Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1 | Reactome pathway
KEGG
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DrugBank
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| CHEMBL
KEGG
PC cid
PC sid
UniChem
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| Article
PubMed
| 1.31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182981
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(3-pheny...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCc1ccccc1 Show InChI InChI=1S/C23H26N6O4/c1-3-24-20-16-21(28-15(27-20)12-8-11-14-9-6-5-7-10-14)29(13-26-16)23-18(31)17(30)19(33-23)22(32)25-4-2/h5-7,9-10,13,17-19,23,30-31H,3-4,11H2,1-2H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 1.35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50182965
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccc(OC)cc1 Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-15(31)13-6-8-14(35-3)9-7-13)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 1.52 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182978
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@@H](C)O Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12+,13-,14+,18-/m1/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
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
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
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
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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 A1
(Homo sapiens (Human)) | BDBM50182962
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C23H26N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h5-9,12,14,17-19,23,30-32H,3-4H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 1.63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182985
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclopentyl-3-hydroxyp...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCC1 Show InChI InChI=1S/C22H30N6O5/c1-3-23-19-15-20(27-14(26-19)10-9-13(29)12-7-5-6-8-12)28(11-25-15)22-17(31)16(30)18(33-22)21(32)24-4-2/h11-13,16-18,22,29-31H,3-8H2,1-2H3,(H,24,32)(H,23,26,27)/t13?,16-,17+,18-,22+/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 1.84 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182963
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCCC1 Show InChI InChI=1S/C22H30N6O5/c1-3-23-18-14-19(27-13(26-18)8-11-22(32)9-6-5-7-10-22)28(12-25-14)21-16(30)15(29)17(33-21)20(31)24-4-2/h12,15-17,21,29-30,32H,3-7,9-10H2,1-2H3,(H,24,31)(H,23,26,27)/t15-,16+,17-,21+/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 1.91 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182980
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1OC Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-14(31)13-8-6-7-9-15(13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,14,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t14?,18-,19+,20-,24+/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 1.98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182982
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCC1 Show InChI InChI=1S/C21H28N6O5/c1-3-22-17-13-18(26-12(25-17)7-10-21(31)8-5-6-9-21)27(11-24-13)20-15(29)14(28)16(32-20)19(30)23-4-2/h11,14-16,20,28-29,31H,3-6,8-9H2,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 2.03 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182979
((R,S)-methyl 3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(=O)OC Show InChI InChI=1S/C25H28N6O7/c1-4-26-21-17-22(31(12-28-17)24-19(34)18(33)20(38-24)23(35)27-5-2)30-16(29-21)10-9-15(32)13-7-6-8-14(11-13)25(36)37-3/h6-8,11-12,15,18-20,24,32-34H,4-5H2,1-3H3,(H,27,35)(H,26,29,30)/t15?,18-,19+,20-,24+/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 2.13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
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
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| 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 A3
(Homo sapiens (Human)) | BDBM50182988
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@H](C)O Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12-,13+,14-,18+/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 2.22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182984
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(4-hydro...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCO Show InChI InChI=1S/C18H24N6O5/c1-3-19-15-11-16(23-10(22-15)7-5-6-8-25)24(9-21-11)18-13(27)12(26)14(29-18)17(28)20-4-2/h9,12-14,18,25-27H,3-4,6,8H2,1-2H3,(H,20,28)(H,19,22,23)/t12-,13+,14-,18+/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
Similars
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182966
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1 Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1 | Reactome pathway
KEGG
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PC sid
UniChem
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| Article
PubMed
| 2.42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
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 A1
(Homo sapiens (Human)) | BDBM50182971
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)Show SMILES CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16+,17-,18+,22-/m1/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
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
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50182974
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 3.12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
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
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| 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 A3
(Homo sapiens (Human)) | BDBM50182961
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)9-8-14(31)12-6-5-7-13(10-12)30(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
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PC sid
UniChem
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| Article
PubMed
| 3.45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50182976
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1[N+]([O-])=O Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)10-9-14(31)12-7-5-6-8-13(12)30(35)36/h5-8,11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1 | PDB
Reactome pathway
KEGG
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PC sid
UniChem
Similars
| Article
PubMed
| 3.47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182986
((2S,3S,4R,5R)-5-(2-(2-cyclohexenylethynyl)-6-(ethy...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1=CCCCC1 |t:29| Show InChI InChI=1S/C22H28N6O4/c1-3-23-19-15-20(27-14(26-19)11-10-13-8-6-5-7-9-13)28(12-25-15)22-17(30)16(29)18(32-22)21(31)24-4-2/h8,12,16-18,22,29-30H,3-7,9H2,1-2H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 3.77 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50118812
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r| Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 | PDB
Reactome pathway
KEGG
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| Article
PubMed
| 3.98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182975
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-iodo-9H-...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(I)nc12 Show InChI InChI=1S/C14H19IN6O4/c1-3-16-10-6-11(20-14(15)19-10)21(5-18-6)13-8(23)7(22)9(25-13)12(24)17-4-2/h5,7-9,13,22-23H,3-4H2,1-2H3,(H,17,24)(H,16,19,20)/t7-,8+,9-,13+/m0/s1 | Reactome pathway
KEGG
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| Article
PubMed
| 4.03 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50182978
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@@H](C)O Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12+,13-,14+,18-/m1/s1 | PDB
Reactome pathway
KEGG
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PC sid
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PubMed
| 4.24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50182980
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1OC Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-14(31)13-8-6-7-9-15(13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,14,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t14?,18-,19+,20-,24+/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
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
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| 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 A3
(Homo sapiens (Human)) | BDBM50182969
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-4...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCC(C)O Show InChI InChI=1S/C19H26N6O5/c1-4-20-16-12-17(24-11(23-16)8-6-7-10(3)26)25(9-22-12)19-14(28)13(27)15(30-19)18(29)21-5-2/h9-10,13-15,19,26-28H,4-5,7H2,1-3H3,(H,21,29)(H,20,23,24)/t10?,13-,14+,15-,19+/m0/s1 | Reactome pathway
KEGG
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PC sid
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PubMed
| 4.58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM21221
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1 | PDB
Reactome pathway
KEGG
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UniChem
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| Article
PubMed
| 5.26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50182968
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1 Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182983
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(oct-1-y...)Show SMILES CCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O4/c1-4-7-8-9-10-11-12-14-26-19(23-5-2)15-20(27-14)28(13-25-15)22-17(30)16(29)18(32-22)21(31)24-6-3/h13,16-18,22,29-30H,4-10H2,1-3H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.05 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50182979
((R,S)-methyl 3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(=O)OC Show InChI InChI=1S/C25H28N6O7/c1-4-26-21-17-22(31(12-28-17)24-19(34)18(33)20(38-24)23(35)27-5-2)30-16(29-21)10-9-15(32)13-7-6-8-14(11-13)25(36)37-3/h6-8,11-12,15,18-20,24,32-34H,4-5H2,1-3H3,(H,27,35)(H,26,29,30)/t15?,18-,19+,20-,24+/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia
Curated by ChEMBL
| Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM50182972
((2S,3S,4R,5R)-5-(2-(dec-1-ynyl)-6-(ethylamino)-9H-...)Show SMILES CCCCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C24H36N6O4/c1-4-7-8-9-10-11-12-13-14-16-28-21(25-5-2)17-22(29-16)30(15-27-17)24-19(32)18(31)20(34-24)23(33)26-6-3/h15,18-20,24,31-32H,4-12H2,1-3H3,(H,26,33)(H,25,28,29)/t18-,19+,20-,24+/m0/s1 | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
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
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells |
Bioorg Med Chem Lett 16: 2416-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ |
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 | |
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