Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM59210'   

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))	BDBM59210 (Adenosine analog, 15) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO |r| Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	443	-36.3	n/a	n/a	n/a	n/a	n/a	7.4	25
National Institutes of Health					Assay Description Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.				Chem Biol 12: 237-47 (2005) Article DOI: 10.1016/j.chembiol.2004.12.010 BindingDB Entry DOI: 10.7270/Q2P26WK5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM59210 (Adenosine analog, 15) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO |r| Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	444	-36.3	n/a	n/a	n/a	n/a	n/a	7.4	25
National Institutes of Health					Assay Description Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.				Chem Biol 12: 237-47 (2005) Article DOI: 10.1016/j.chembiol.2004.12.010 BindingDB Entry DOI: 10.7270/Q2P26WK5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM59210 (Adenosine analog, 15) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO |r| Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	6.09E+3	-29.8	n/a	n/a	n/a	n/a	n/a	7.4	25
National Institutes of Health					Assay Description Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.				Chem Biol 12: 237-47 (2005) Article DOI: 10.1016/j.chembiol.2004.12.010 BindingDB Entry DOI: 10.7270/Q2P26WK5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM59210 (Adenosine analog, 15) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO |r| Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description Binding affinity of ligand at human adenosine receptors expressed in CHO cell.				Chem Biol 12: 237-47 (2005) Article DOI: 10.1016/j.chembiol.2004.12.010 BindingDB Entry DOI: 10.7270/Q2P26WK5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM59210 (Adenosine analog, 15) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO |r| Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	>-28.5	n/a	n/a	n/a	n/a	n/a	7.4	25
National Institutes of Health					Assay Description Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.				Chem Biol 12: 237-47 (2005) Article DOI: 10.1016/j.chembiol.2004.12.010 BindingDB Entry DOI: 10.7270/Q2P26WK5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM59210 (Adenosine analog, 15) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCO |r| Show InChI InChI=1S/C20H24N6O5/c1-11-4-2-3-5-12(11)8-22-17-13-18(24-9-23-17)26(10-25-13)20-15(29)14(28)16(31-20)19(30)21-6-7-27/h2-5,9-10,14-16,20,27-29H,6-8H2,1H3,(H,21,30)(H,22,23,24)/t14-,15+,16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.8	n/a	n/a	n/a	n/a	n/a	7.4	25
National Institutes of Health					Assay Description Binding affinity of ligand at WT and mutant human A2A ARs expressed in COS7 cell.				Chem Biol 12: 237-47 (2005) Article DOI: 10.1016/j.chembiol.2004.12.010 BindingDB Entry DOI: 10.7270/Q2P26WK5
					More data for this Ligand-Target Pair