Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50199697'   

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))	BDBM50199697 (CHEMBL3980193) Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1cccc(c1)C(=O)NCCN(C)C Show InChI InChI=1S/C29H29Cl2N7O3/c1-4-38-28(40)25(34-29(41)35-26-22(30)16-32-17-23(26)31)15-24(36-38)20-9-5-7-18(13-20)19-8-6-10-21(14-19)27(39)33-11-12-37(2)3/h5-10,13-17H,4,11-12H2,1-3H3,(H,33,39)(H2,32,34,35,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Rhône-Poulenc Rorer Curated by ChEMBL					Assay Description Antagonist activity at adenosine A2a receptor (unknown origin)				J Med Chem 59: 10479-10497 (2016) Article DOI: 10.1021/acs.jmedchem.6b00829 BindingDB Entry DOI: 10.7270/Q21G0P75
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