BDBM50340045 7-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl)-5-amino-2-(3-chlorobenzyl)-2H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3(7H)-one::CHEMBL1762625

SMILES: Nc1nc2n(CCN3CCC4(CC3)OCCO4)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12

InChI Key: InChIKey=CGQUAZYFEHXMIJ-UHFFFAOYSA-N

Data: 1 KI

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50340045   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50340045 (7-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl)-5...) Show SMILES Nc1nc2n(CCN3CCC4(CC3)OCCO4)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12 Show InChI InChI=1S/C22H25ClN8O3/c23-16-3-1-2-15(12-16)14-30-21(32)31-19(27-30)17-13-25-29(18(17)26-20(31)24)9-8-28-6-4-22(5-7-28)33-10-11-34-22/h1-3,12-13H,4-11,14H2,(H2,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2A receptor				Bioorg Med Chem Lett 21: 2497-501 (2011) Article DOI: 10.1016/j.bmcl.2011.02.045 BindingDB Entry DOI: 10.7270/Q21Z44Q5
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