Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50202777'   

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))	BDBM50202777 (3-(2-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)et...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cc3F)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H21ClFN9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)	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
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
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