Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50235042' 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)) | BDBM50235042
(CHEMBL4068032)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12 Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-14(23)5-7-15)20(27)25-21-24-18-17(28-3)9-8-16(19(18)31-21)26-10-12-29-13-11-26/h4-9H,10-13H2,1-3H3,(H,24,25,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235042
(CHEMBL4068032)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12 Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-14(23)5-7-15)20(27)25-21-24-18-17(28-3)9-8-16(19(18)31-21)26-10-12-29-13-11-26/h4-9H,10-13H2,1-3H3,(H,24,25,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113907 BindingDB Entry DOI: 10.7270/Q20K2DJC |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50235042
(CHEMBL4068032)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12 Show InChI InChI=1S/C22H24FN3O4S/c1-22(2,30-15-6-4-14(23)5-7-15)20(27)25-21-24-18-17(28-3)9-8-16(19(18)31-21)26-10-12-29-13-11-26/h4-9H,10-13H2,1-3H3,(H,24,25,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this Ligand-Target Pair | |