Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50382496'   

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))	BDBM50382496 (CHEMBL2024120 | US10988455, Example 1(cxciii)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1898-903 (2012) Article DOI: 10.1021/jm201376w BindingDB Entry DOI: 10.7270/Q2S46SZG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382496 (CHEMBL2024120 | US10988455, Example 1(cxciii)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	4.57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382496 (CHEMBL2024120 | US10988455, Example 1(cxciii)) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	8.51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited US Patent					Assay Description All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...				US Patent US10988455 (2021) BindingDB Entry DOI: 10.7270/Q26Q21CT
					More data for this Ligand-Target Pair