BDBM50355158 CHEMBL1834699

SMILES: COc1ccc(cc1)-c1nc2c3cn(CCc4ccccc4)nc3nc(NC(=O)c3ccccc3)n2n1

InChI Key: InChIKey=XCYYIXALRSAHCM-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 = 50355158   

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))	BDBM50355158 (CHEMBL1834699) Show SMILES COc1ccc(cc1)-c1nc2c3cn(CCc4ccccc4)nc3nc(NC(=O)c3ccccc3)n2n1 Show InChI InChI=1S/C28H23N7O2/c1-37-22-14-12-20(13-15-22)24-29-26-23-18-34(17-16-19-8-4-2-5-9-19)32-25(23)30-28(35(26)33-24)31-27(36)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,30,31,32,36)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs				Bioorg Med Chem 19: 6120-34 (2011) Article DOI: 10.1016/j.bmc.2011.08.026 BindingDB Entry DOI: 10.7270/Q2GX4BZG
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50355158 (CHEMBL1834699) Show SMILES COc1ccc(cc1)-c1nc2c3cn(CCc4ccccc4)nc3nc(NC(=O)c3ccccc3)n2n1 Show InChI InChI=1S/C28H23N7O2/c1-37-22-14-12-20(13-15-22)24-29-26-23-18-34(17-16-19-8-4-2-5-9-19)32-25(23)30-28(35(26)33-24)31-27(36)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,30,31,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	831	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs				Bioorg Med Chem 19: 6120-34 (2011) Article DOI: 10.1016/j.bmc.2011.08.026 BindingDB Entry DOI: 10.7270/Q2GX4BZG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50355158 (CHEMBL1834699) Show SMILES COc1ccc(cc1)-c1nc2c3cn(CCc4ccccc4)nc3nc(NC(=O)c3ccccc3)n2n1 Show InChI InChI=1S/C28H23N7O2/c1-37-22-14-12-20(13-15-22)24-29-26-23-18-34(17-16-19-8-4-2-5-9-19)32-25(23)30-28(35(26)33-24)31-27(36)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,30,31,32,36)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activit...				Bioorg Med Chem 19: 6120-34 (2011) Article DOI: 10.1016/j.bmc.2011.08.026 BindingDB Entry DOI: 10.7270/Q2GX4BZG
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50355158 (CHEMBL1834699) Show SMILES COc1ccc(cc1)-c1nc2c3cn(CCc4ccccc4)nc3nc(NC(=O)c3ccccc3)n2n1 Show InChI InChI=1S/C28H23N7O2/c1-37-22-14-12-20(13-15-22)24-29-26-23-18-34(17-16-19-8-4-2-5-9-19)32-25(23)30-28(35(26)33-24)31-27(36)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,30,31,32,36)	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	2.52E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs				Bioorg Med Chem 19: 6120-34 (2011) Article DOI: 10.1016/j.bmc.2011.08.026 BindingDB Entry DOI: 10.7270/Q2GX4BZG
					More data for this Ligand-Target Pair