Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50455535'   

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))	BDBM50455535 (CHEMBL4217459) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCCCCCCCCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1 |c:35,38,41| Show InChI InChI=1S/C39H50BF2N7O4/c1-6-21-47-38(51)33-37(46-39(47)52)45-36(44-33)29-16-18-30(19-17-29)53-24-32(50)43-20-14-12-10-8-7-9-11-13-15-31-34-25(2)22-27(4)48(34)40(41,42)49-28(5)23-26(3)35(31)49/h16-19,22-23H,6-15,20-21,24H2,1-5H3,(H,43,50)(H,44,45)(H,46,52)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX-2 from recombinant human adenosine A2A receptor expressed in HEK cell membranes after 30 mins by liquid scintillation countin...				J Med Chem 61: 4301-4316 (2018) Article DOI: 10.1021/acs.jmedchem.7b01627 BindingDB Entry DOI: 10.7270/Q23R0WG5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50455535 (CHEMBL4217459) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCCCCCCCCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)cc1 |c:35,38,41| Show InChI InChI=1S/C39H50BF2N7O4/c1-6-21-47-38(51)33-37(46-39(47)52)45-36(44-33)29-16-18-30(19-17-29)53-24-32(50)43-20-14-12-10-8-7-9-11-13-15-31-34-25(2)22-27(4)48(34)40(41,42)49-28(5)23-26(3)35(31)49/h16-19,22-23H,6-15,20-21,24H2,1-5H3,(H,43,50)(H,44,45)(H,46,52)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method				J Med Chem 61: 4301-4316 (2018) Article DOI: 10.1021/acs.jmedchem.7b01627 BindingDB Entry DOI: 10.7270/Q23R0WG5
					More data for this Ligand-Target Pair