BDBM50372028 CHEMBL404521

SMILES: COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCC3CCCCC3)nc12

InChI Key: InChIKey=QHWBTIBHDHZSMZ-DWCTZGTLSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50372028   

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))	BDBM50372028 (CHEMBL404521) Show SMILES COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCC3CCCCC3)nc12 Show InChI InChI=1S/C33H42N6O4/c1-42-20-26-28(40)29(41)32(43-26)39-21-36-27-30(37-33(38-31(27)39)34-18-17-22-11-5-2-6-12-22)35-19-25(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h3-4,7-10,13-16,21-22,25-26,28-29,32,40-41H,2,5-6,11-12,17-20H2,1H3,(H2,34,35,37,38)/t26-,28-,29-,32-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at adenosine A2A receptor				Bioorg Med Chem Lett 18: 1284-7 (2008) Article DOI: 10.1016/j.bmcl.2008.01.033 BindingDB Entry DOI: 10.7270/Q22808F4
					More data for this Ligand-Target Pair