BDBM50080390 (2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol::(2R,3S,4R,5R)-2-Hydroxymethyl-5-[6-(2-methyl-benzylamino)-purin-9-yl]-tetrahydro-furan-3,4-diol::Adenosine analog, 16::CHEMBL331382::Metrifudil

SMILES: Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Key: InChIKey=OOEMZCZWZXHBKW-SCFUHWHPSA-N

Data: 12 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50080390   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand				J Med Chem 38: 1174-88 (1995) BindingDB Entry DOI: 10.7270/Q2HQ40KN
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novo Nordisk A/S Curated by ChEMBL					Assay Description Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue				J Med Chem 42: 3463-77 (1999) Article DOI: 10.1021/jm960682u BindingDB Entry DOI: 10.7270/Q2222SZR
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of [125I]-AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells				J Med Chem 48: 1745-58 (2005) Article DOI: 10.1021/jm049580r BindingDB Entry DOI: 10.7270/Q23F4P52
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of [3H]-R-PIA binding to human Adenosine A1 receptor expressed in CHO cells				J Med Chem 48: 1745-58 (2005) Article DOI: 10.1021/jm049580r BindingDB Entry DOI: 10.7270/Q23F4P52
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	39.3	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 A3 (Homo sapiens (Human))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells				J Med Chem 48: 1745-58 (2005) Article DOI: 10.1021/jm049580r BindingDB Entry DOI: 10.7270/Q23F4P52
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	47.2	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 A1 (Rattus norvegicus (rat))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.				J Med Chem 38: 1174-88 (1995) BindingDB Entry DOI: 10.7270/Q2HQ40KN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novo Nordisk A/S Curated by ChEMBL					Assay Description Displacement of [3H]-R-PIA from adenosine A1 receptor of Wistar rat forebrain				J Med Chem 42: 3463-77 (1999) Article DOI: 10.1021/jm960682u BindingDB Entry DOI: 10.7270/Q2222SZR
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably trans...				J Med Chem 38: 1174-88 (1995) BindingDB Entry DOI: 10.7270/Q2HQ40KN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells				J Med Chem 48: 1745-58 (2005) Article DOI: 10.1021/jm049580r BindingDB Entry DOI: 10.7270/Q23F4P52
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	764	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
Glyceraldehyde-3-phosphate dehydrogenase liver (Homo sapiens (Human))	BDBM50080390 ((2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin...) Show SMILES Cc1ccccc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Curated by ChEMBL					Assay Description Inhibitory activity measured for Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) in Leishmania. mexicana				J Med Chem 41: 4790-9 (1998) Article DOI: 10.1021/jm9802620 BindingDB Entry DOI: 10.7270/Q2Q240ZW
					More data for this Ligand-Target Pair