BDBM50048058 CHEMBL3314871

SMILES: CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(nc12)-c1ccco1

InChI Key: InChIKey=VZKOSFXYYAOWFE-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50048058   

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))	BDBM50048058 (CHEMBL3314871) Show SMILES CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(nc12)-c1ccco1 Show InChI InChI=1S/C21H21N5O5/c1-4-30-20(27)14-12-23-21(22-11-13-7-8-15(28-2)17(10-13)29-3)26-19(14)24-18(25-26)16-6-5-9-31-16/h5-10,12H,4,11H2,1-3H3,(H,22,23)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
Universit£ di Trieste Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells				J Med Chem 57: 6210-25 (2014) Article DOI: 10.1021/jm500752h BindingDB Entry DOI: 10.7270/Q2FT8NPS
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50048058 (CHEMBL3314871) Show SMILES CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(nc12)-c1ccco1 Show InChI InChI=1S/C21H21N5O5/c1-4-30-20(27)14-12-23-21(22-11-13-7-8-15(28-2)17(10-13)29-3)26-19(14)24-18(25-26)16-6-5-9-31-16/h5-10,12H,4,11H2,1-3H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	116	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Trieste Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells				J Med Chem 57: 6210-25 (2014) Article DOI: 10.1021/jm500752h BindingDB Entry DOI: 10.7270/Q2FT8NPS
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50048058 (CHEMBL3314871) Show SMILES CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(nc12)-c1ccco1 Show InChI InChI=1S/C21H21N5O5/c1-4-30-20(27)14-12-23-21(22-11-13-7-8-15(28-2)17(10-13)29-3)26-19(14)24-18(25-26)16-6-5-9-31-16/h5-10,12H,4,11H2,1-3H3,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	315	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Trieste Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells				J Med Chem 57: 6210-25 (2014) Article DOI: 10.1021/jm500752h BindingDB Entry DOI: 10.7270/Q2FT8NPS
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50048058 (CHEMBL3314871) Show SMILES CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(nc12)-c1ccco1 Show InChI InChI=1S/C21H21N5O5/c1-4-30-20(27)14-12-23-21(22-11-13-7-8-15(28-2)17(10-13)29-3)26-19(14)24-18(25-26)16-6-5-9-31-16/h5-10,12H,4,11H2,1-3H3,(H,22,23)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Trieste Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity				J Med Chem 57: 6210-25 (2014) Article DOI: 10.1021/jm500752h BindingDB Entry DOI: 10.7270/Q2FT8NPS
					More data for this Ligand-Target Pair