BDBM50048061 CHEMBL3314874

SMILES: COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(nn23)-c2ccco2)cc1OC

InChI Key: InChIKey=AISRPRRMNYPGJX-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 = 50048061   

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 A2a (Homo sapiens (Human))	BDBM50048061 (CHEMBL3314874) Show SMILES COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(nn23)-c2ccco2)cc1OC Show InChI InChI=1S/C27H26N6O4/c1-35-21-11-10-19(15-23(21)36-2)16-29-27-30-17-20(26(34)28-13-12-18-7-4-3-5-8-18)25-31-24(32-33(25)27)22-9-6-14-37-22/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,34)(H,29,30)	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	65	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 A3 (Homo sapiens (Human))	BDBM50048061 (CHEMBL3314874) Show SMILES COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(nn23)-c2ccco2)cc1OC Show InChI InChI=1S/C27H26N6O4/c1-35-21-11-10-19(15-23(21)36-2)16-29-27-30-17-20(26(34)28-13-12-18-7-4-3-5-8-18)25-31-24(32-33(25)27)22-9-6-14-37-22/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,34)(H,29,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	88	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 A1 (Homo sapiens (Human))	BDBM50048061 (CHEMBL3314874) Show SMILES COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(nn23)-c2ccco2)cc1OC Show InChI InChI=1S/C27H26N6O4/c1-35-21-11-10-19(15-23(21)36-2)16-29-27-30-17-20(26(34)28-13-12-18-7-4-3-5-8-18)25-31-24(32-33(25)27)22-9-6-14-37-22/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,34)(H,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	385	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))	BDBM50048061 (CHEMBL3314874) Show SMILES COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(nn23)-c2ccco2)cc1OC Show InChI InChI=1S/C27H26N6O4/c1-35-21-11-10-19(15-23(21)36-2)16-29-27-30-17-20(26(34)28-13-12-18-7-4-3-5-8-18)25-31-24(32-33(25)27)22-9-6-14-37-22/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,28,34)(H,29,30)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>3.00E+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