Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50010795   

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))	BDBM50542172 (CHEMBL4632760) Show SMILES CC(C)OC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ncco1 |c:6| Show InChI InChI=1S/C18H18N4O3/c1-10(2)25-17(23)14-11(3)20-18-21-12-6-4-5-7-13(12)22(18)15(14)16-19-8-9-24-16/h4-10,15H,1-3H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 63: 7721-7739 (2020) Article DOI: 10.1021/acs.jmedchem.0c00564 BindingDB Entry DOI: 10.7270/Q2WD444S
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21190 (4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...) Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 63: 7721-7739 (2020) Article DOI: 10.1021/acs.jmedchem.0c00564 BindingDB Entry DOI: 10.7270/Q2WD444S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50542171 (CHEMBL4645754) Show SMILES CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ncco1 |c:5| Show InChI InChI=1S/C17H16N4O3/c1-3-23-16(22)13-10(2)19-17-20-11-6-4-5-7-12(11)21(17)14(13)15-18-8-9-24-15/h4-9,14H,3H2,1-2H3,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 63: 7721-7739 (2020) Article DOI: 10.1021/acs.jmedchem.0c00564 BindingDB Entry DOI: 10.7270/Q2WD444S
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50542173 (CHEMBL4634105) Show SMILES CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1nccs1 |c:5| Show InChI InChI=1S/C17H16N4O2S/c1-3-23-16(22)13-10(2)19-17-20-11-6-4-5-7-12(11)21(17)14(13)15-18-8-9-24-15/h4-9,14H,3H2,1-2H3,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 63: 7721-7739 (2020) Article DOI: 10.1021/acs.jmedchem.0c00564 BindingDB Entry DOI: 10.7270/Q2WD444S
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50542174 (CHEMBL4632427) Show SMILES CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ncc[nH]1 |c:5| Show InChI InChI=1S/C17H17N5O2/c1-3-24-16(23)13-10(2)20-17-21-11-6-4-5-7-12(11)22(17)14(13)15-18-8-9-19-15/h4-9,14H,3H2,1-2H3,(H,18,19)(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 63: 7721-7739 (2020) Article DOI: 10.1021/acs.jmedchem.0c00564 BindingDB Entry DOI: 10.7270/Q2WD444S
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21173 (1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1 Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	157	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 63: 7721-7739 (2020) Article DOI: 10.1021/acs.jmedchem.0c00564 BindingDB Entry DOI: 10.7270/Q2WD444S
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50542169 (CHEMBL4640980) Show SMILES CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cnco1 |c:5| Show InChI InChI=1S/C17H16N4O3/c1-3-23-16(22)14-10(2)19-17-20-11-6-4-5-7-12(11)21(17)15(14)13-8-18-9-24-13/h4-9,15H,3H2,1-2H3,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	282	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method				J Med Chem 63: 7721-7739 (2020) Article DOI: 10.1021/acs.jmedchem.0c00564 BindingDB Entry DOI: 10.7270/Q2WD444S
					More data for this Ligand-Target Pair