BDBM50299703 2-(4-Fluorophenyl)ethynyl-N6-methyl-5'-N-methylcarboxamidoadenosine::CHEMBL573269

SMILES: CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1

InChI Key: InChIKey=ANVULPCYYRRANV-KSVNGYGVSA-N

Data: 4 KI  1 EC50

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 5 hits for monomerid = 50299703   

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 receptor A3 (Homo sapiens (Human))	BDBM50299703 (2-(4-Fluorophenyl)ethynyl-N6-methyl-5'-N-methylcar...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1 |r| Show InChI InChI=1S/C20H19FN6O4/c1-22-17-13-18(26-12(25-17)8-5-10-3-6-11(21)7-4-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)23-2/h3-4,6-7,9,14-16,20,28-29H,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.427	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Binding affinity to human adenosine A3 receptor				Bioorg Med Chem 18: 7923-30 (2010) Article DOI: 10.1016/j.bmc.2010.09.038 BindingDB Entry DOI: 10.7270/Q22J6C3X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50299703 (2-(4-Fluorophenyl)ethynyl-N6-methyl-5'-N-methylcar...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1 |r| Show InChI InChI=1S/C20H19FN6O4/c1-22-17-13-18(26-12(25-17)8-5-10-3-6-11(21)7-4-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)23-2/h3-4,6-7,9,14-16,20,28-29H,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells				J Med Chem 52: 7897-900 (2009) Article DOI: 10.1021/jm900754g BindingDB Entry DOI: 10.7270/Q2R211G6
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50299703 (2-(4-Fluorophenyl)ethynyl-N6-methyl-5'-N-methylcar...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1 |r| Show InChI InChI=1S/C20H19FN6O4/c1-22-17-13-18(26-12(25-17)8-5-10-3-6-11(21)7-4-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)23-2/h3-4,6-7,9,14-16,20,28-29H,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells				J Med Chem 52: 7897-900 (2009) Article DOI: 10.1021/jm900754g BindingDB Entry DOI: 10.7270/Q2R211G6
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50299703 (2-(4-Fluorophenyl)ethynyl-N6-methyl-5'-N-methylcar...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1 |r| Show InChI InChI=1S/C20H19FN6O4/c1-22-17-13-18(26-12(25-17)8-5-10-3-6-11(21)7-4-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)23-2/h3-4,6-7,9,14-16,20,28-29H,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.27E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells				J Med Chem 52: 7897-900 (2009) Article DOI: 10.1021/jm900754g BindingDB Entry DOI: 10.7270/Q2R211G6
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50299703 (2-(4-Fluorophenyl)ethynyl-N6-methyl-5'-N-methylcar...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1 |r| Show InChI InChI=1S/C20H19FN6O4/c1-22-17-13-18(26-12(25-17)8-5-10-3-6-11(21)7-4-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)23-2/h3-4,6-7,9,14-16,20,28-29H,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	190	n/a	n/a	n/a	n/a
University of Camerino Curated by ChEMBL					Assay Description Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as nonradiaoactive DELFIA Eu-GTP binding treated for 15 m...				J Med Chem 52: 7897-900 (2009) Article DOI: 10.1021/jm900754g BindingDB Entry DOI: 10.7270/Q2R211G6
					More data for this Ligand-Target Pair