Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50048277   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211089 (CHEMBL3913413) Show SMILES Nc1nc(NCc2cccc(F)c2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C16H12FN5OS/c17-10-4-1-3-9(7-10)8-19-16-21-13(18)12-15(22-16)24-14(20-12)11-5-2-6-23-11/h1-7H,8H2,(H3,18,19,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.820	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					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 UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.910	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211093 (CHEMBL3984266) Show SMILES CCCCNc1nc(N)c2nc(sc2n1)-c1ccco1 Show InChI InChI=1S/C13H15N5OS/c1-2-3-6-15-13-17-10(14)9-12(18-13)20-11(16-9)8-5-4-7-19-8/h4-5,7H,2-3,6H2,1H3,(H3,14,15,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.20	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211095 (CHEMBL3917647) Show SMILES Nc1nc(NCCc2cccc(O)c2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C17H15N5O2S/c18-14-13-16(25-15(20-13)12-5-2-8-24-12)22-17(21-14)19-7-6-10-3-1-4-11(23)9-10/h1-5,8-9,23H,6-7H2,(H3,18,19,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211082 (CHEMBL3907658) Show SMILES COc1cccc(CCNc2nc(N)c3nc(sc3n2)-c2ccco2)c1 Show InChI InChI=1S/C18H17N5O2S/c1-24-12-5-2-4-11(10-12)7-8-20-18-22-15(19)14-17(23-18)26-16(21-14)13-6-3-9-25-13/h2-6,9-10H,7-8H2,1H3,(H3,19,20,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211090 (CHEMBL3963278) Show SMILES CCCNc1nc(N)c2nc(sc2n1)-c1ccco1 Show InChI InChI=1S/C12H13N5OS/c1-2-5-14-12-16-9(13)8-11(17-12)19-10(15-8)7-4-3-6-18-7/h3-4,6H,2,5H2,1H3,(H3,13,14,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211076 (CHEMBL3908770) Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C17H15N5O2S/c18-14-13-16(25-15(20-13)12-2-1-9-24-12)22-17(21-14)19-8-7-10-3-5-11(23)6-4-10/h1-6,9,23H,7-8H2,(H3,18,19,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	18	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211081 (CHEMBL3932413) Show SMILES Nc1nc(NCc2cccc(O)c2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C16H13N5O2S/c17-13-12-15(24-14(19-12)11-5-2-6-23-11)21-16(20-13)18-8-9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H3,17,18,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211094 (CHEMBL3950142) Show SMILES Nc1nc(NCc2ccccc2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C16H13N5OS/c17-13-12-15(23-14(19-12)11-7-4-8-22-11)21-16(20-13)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,17,18,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211088 (CHEMBL3935610) Show SMILES Nc1nc(NCCc2ccccc2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C17H15N5OS/c18-14-13-16(24-15(20-13)12-7-4-10-23-12)22-17(21-14)19-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H3,18,19,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211079 (CHEMBL3934626) Show SMILES COc1ccc(CCNc2nc(N)c3nc(sc3n2)-c2ccco2)cc1 Show InChI InChI=1S/C18H17N5O2S/c1-24-12-6-4-11(5-7-12)8-9-20-18-22-15(19)14-17(23-18)26-16(21-14)13-3-2-10-25-13/h2-7,10H,8-9H2,1H3,(H3,19,20,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	32	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211077 (CHEMBL3980049) Show SMILES Nc1nc(NCCc2ccc(O)c(O)c2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C17H15N5O3S/c18-14-13-16(26-15(20-13)12-2-1-7-25-12)22-17(21-14)19-6-5-9-3-4-10(23)11(24)8-9/h1-4,7-8,23-24H,5-6H2,(H3,18,19,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211080 (CHEMBL3951103) Show SMILES Nc1nc(NCCCc2ccccc2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C18H17N5OS/c19-15-14-17(25-16(21-14)13-9-5-11-24-13)23-18(22-15)20-10-4-8-12-6-2-1-3-7-12/h1-3,5-7,9,11H,4,8,10H2,(H3,19,20,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	58	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211092 (CHEMBL3898647) Show SMILES COc1ccc(CCNc2nc(N)c3nc(sc3n2)-c2ccco2)cc1OC Show InChI InChI=1S/C19H19N5O3S/c1-25-12-6-5-11(10-14(12)26-2)7-8-21-19-23-16(20)15-18(24-19)28-17(22-15)13-4-3-9-27-13/h3-6,9-10H,7-8H2,1-2H3,(H3,20,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	91	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211091 (CHEMBL3931329) Show SMILES COc1ccc(CNc2nc(N)c3nc(sc3n2)-c2ccco2)cc1 Show InChI InChI=1S/C17H15N5O2S/c1-23-11-6-4-10(5-7-11)9-19-17-21-14(18)13-16(22-17)25-15(20-13)12-3-2-8-24-12/h2-8H,9H2,1H3,(H3,18,19,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	171	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50211083 (CHEMBL3922410) Show SMILES Nc1nc(Nc2ccccc2)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C15H11N5OS/c16-12-11-14(22-13(18-11)10-7-4-8-21-10)20-15(19-12)17-9-5-2-1-3-6-9/h1-8H,(H3,16,17,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	782	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]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting metho...				J Med Chem 59: 10564-10576 (2016) Article DOI: 10.1021/acs.jmedchem.6b01068 BindingDB Entry DOI: 10.7270/Q2SJ1NST
					More data for this Ligand-Target Pair