Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a/A2b' and Ligand = 'BDBM50007846'   

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/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50007846 (4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-pu...) Show SMILES CCCNC(=O)C1CCC(CC1)c1nc2n(CCC)c(=O)n(CCC)c(=O)c2[nH]1 |(21.57,-12.45,;20.04,-12.45,;19.27,-11.12,;17.74,-11.12,;16.97,-9.79,;17.74,-8.46,;15.43,-9.79,;14.67,-11.12,;13.13,-11.12,;12.37,-9.79,;13.13,-8.46,;14.67,-8.46,;10.83,-9.79,;9.84,-11.18,;8.22,-10.65,;6.74,-11.49,;6.74,-13.19,;5.29,-14.04,;5.29,-15.74,;5.28,-10.65,;3.77,-11.53,;5.28,-8.94,;3.79,-8.08,;3.79,-6.38,;2.31,-5.51,;6.74,-8.08,;6.74,-6.38,;8.22,-8.94,;9.84,-8.41,)| Show InChI InChI=1S/C21H33N5O3/c1-4-11-22-19(27)15-9-7-14(8-10-15)17-23-16-18(24-17)25(12-5-2)21(29)26(13-6-3)20(16)28/h14-15H,4-13H2,1-3H3,(H,22,27)(H,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Curated by ChEMBL					Assay Description Antagonistic activity against adenosine A2 receptor in rat adipocytes				J Med Chem 33: 1906-10 (1990) BindingDB Entry DOI: 10.7270/Q22F7MD6
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