Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50022603 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
(Homo sapiens (Human)) | BDBM50237065
(2-(3-(aminomethyl)phenoxy)-N-(6-(3,5-dimethyl-1H-p...)Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)COc2cccc(CN)c2)nc(n1)-c1ccc(C)o1 Show InChI InChI=1S/C23H24N6O3/c1-14-9-15(2)29(28-14)21-11-20(26-23(27-21)19-8-7-16(3)32-19)25-22(30)13-31-18-6-4-5-17(10-18)12-24/h4-11H,12-13,24H2,1-3H3,(H,25,26,27,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences
Curated by ChEMBL
| Assay Description Binding affinity at adenosine A2A receptor |
Bioorg Med Chem Lett 18: 1778-83 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50237078
(CHEMBL256123 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)Show SMILES CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1 Show InChI InChI=1S/C25H28N6O3/c1-5-26-14-19-7-6-8-20(12-19)33-15-24(32)27-22-13-23(31-17(3)11-16(2)30-31)29-25(28-22)21-10-9-18(4)34-21/h6-13,26H,5,14-15H2,1-4H3,(H,27,28,29,32) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences
Curated by ChEMBL
| Assay Description Binding affinity at adenosine A2A receptor |
Bioorg Med Chem Lett 18: 1778-83 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50237083
(CHEMBL256124 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)Show SMILES CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1 Show InChI InChI=1S/C26H30N6O3/c1-6-31(5)15-20-8-7-9-21(13-20)34-16-25(33)27-23-14-24(32-18(3)12-17(2)30-32)29-26(28-23)22-11-10-19(4)35-22/h7-14H,6,15-16H2,1-5H3,(H,27,28,29,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences
Curated by ChEMBL
| Assay Description Binding affinity at adenosine A2A receptor |
Bioorg Med Chem Lett 18: 1778-83 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50232154
(CHEMBL401321 | N-(2-(furan-2-yl)-6-(1H-pyrazol-1-y...)Show InChI InChI=1S/C13H11N5O2/c1-9(19)15-11-8-12(18-6-3-5-14-18)17-13(16-11)10-4-2-7-20-10/h2-8H,1H3,(H,15,16,17,19) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences
Curated by ChEMBL
| Assay Description Binding affinity at adenosine A2A receptor |
Bioorg Med Chem Lett 18: 1778-83 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50237069
(3-(2-fluorophenyl)-N-(2-(5-methylfuran-2-yl)-6-(th...)Show SMILES Cc1ccc(o1)-c1nc(NC(=O)CCc2ccccc2F)cc(n1)-c1nccs1 Show InChI InChI=1S/C21H17FN4O2S/c1-13-6-8-17(28-13)20-24-16(21-23-10-11-29-21)12-18(26-20)25-19(27)9-7-14-4-2-3-5-15(14)22/h2-6,8,10-12H,7,9H2,1H3,(H,24,25,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurocrine Biosciences
Curated by ChEMBL
| Assay Description Binding affinity at adenosine A2A receptor |
Bioorg Med Chem Lett 18: 1778-83 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62 |
More data for this Ligand-Target Pair | |