BDBM50389794 CHEMBL2070398

SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCC(F)(F)F

InChI Key: InChIKey=YZDMWFGIVFREQG-QMWPFBOUSA-N

Data: 5 KI

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 = 50389794   

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 A1 (Homo sapiens (Human))	BDBM50389794 (CHEMBL2070398) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C12H13F3N6O4/c13-12(14,15)1-17-10(24)7-5(22)6(23)11(25-7)21-3-20-4-8(16)18-2-19-9(4)21/h2-3,5-7,11,22-23H,1H2,(H,17,24)(H2,16,18,19)/t5-,6+,7-,11+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	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 Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50389794 (CHEMBL2070398) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C12H13F3N6O4/c13-12(14,15)1-17-10(24)7-5(22)6(23)11(25-7)21-3-20-4-8(16)18-2-19-9(4)21/h2-3,5-7,11,22-23H,1H2,(H,17,24)(H2,16,18,19)/t5-,6+,7-,11+/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	180	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 Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by Liquid scintillation analysis				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50389794 (CHEMBL2070398) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C12H13F3N6O4/c13-12(14,15)1-17-10(24)7-5(22)6(23)11(25-7)21-3-20-4-8(16)18-2-19-9(4)21/h2-3,5-7,11,22-23H,1H2,(H,17,24)(H2,16,18,19)/t5-,6+,7-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	405	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 Displacement of 3[H]CGS21680 from rat A2A adenosine receptor expressed in HEK293 cells after 60 min by Liquid scintillation analysis				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50389794 (CHEMBL2070398) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C12H13F3N6O4/c13-12(14,15)1-17-10(24)7-5(22)6(23)11(25-7)21-3-20-4-8(16)18-2-19-9(4)21/h2-3,5-7,11,22-23H,1H2,(H,17,24)(H2,16,18,19)/t5-,6+,7-,11+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	700	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 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50389794 (CHEMBL2070398) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C12H13F3N6O4/c13-12(14,15)1-17-10(24)7-5(22)6(23)11(25-7)21-3-20-4-8(16)18-2-19-9(4)21/h2-3,5-7,11,22-23H,1H2,(H,17,24)(H2,16,18,19)/t5-,6+,7-,11+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.19E+3	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 Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells after 60 min by Liquid scintillation analysis				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair