Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50505390'   

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))	BDBM50505390 (CHEMBL4447993) Show SMILES Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1ccc(OCCNC(=O)CCCCC2CCSS2)cc1 Show InChI InChI=1S/C27H30N6O3S2/c28-25-26-31-33(20-6-2-1-3-7-20)27(35)32(26)18-23(30-25)19-10-12-21(13-11-19)36-16-15-29-24(34)9-5-4-8-22-14-17-37-38-22/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H2,28,30)(H,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay				J Med Chem 62: 8511-8531 (2019) Article DOI: 10.1021/acs.jmedchem.9b00778 BindingDB Entry DOI: 10.7270/Q2ST7T4D
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50505390 (CHEMBL4447993) Show SMILES Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1ccc(OCCNC(=O)CCCCC2CCSS2)cc1 Show InChI InChI=1S/C27H30N6O3S2/c28-25-26-31-33(20-6-2-1-3-7-20)27(35)32(26)18-23(30-25)19-10-12-21(13-11-19)36-16-15-29-24(34)9-5-4-8-22-14-17-37-38-22/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H2,28,30)(H,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]NECA from rat adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay				J Med Chem 62: 8511-8531 (2019) Article DOI: 10.1021/acs.jmedchem.9b00778 BindingDB Entry DOI: 10.7270/Q2ST7T4D
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50505390 (CHEMBL4447993) Show SMILES Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1ccc(OCCNC(=O)CCCCC2CCSS2)cc1 Show InChI InChI=1S/C27H30N6O3S2/c28-25-26-31-33(20-6-2-1-3-7-20)27(35)32(26)18-23(30-25)19-10-12-21(13-11-19)36-16-15-29-24(34)9-5-4-8-22-14-17-37-38-22/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H2,28,30)(H,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity by Glo...				J Med Chem 62: 8511-8531 (2019) Article DOI: 10.1021/acs.jmedchem.9b00778 BindingDB Entry DOI: 10.7270/Q2ST7T4D
					More data for this Ligand-Target Pair