BDBM50317890 CHEMBL1094998::N6-[4-[2-[3,5-Di-tert-butyl-4-hydroxybenzamido]ethyl]benzyl]adenosine-5'-N-methylcarboxamide

SMILES: CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12

InChI Key: InChIKey=CAPBGGGWABFJCR-ACIRYHQQSA-N

Data: 3 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 3 hits for monomerid = 50317890   

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))	BDBM50317890 (CHEMBL1094998 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r| Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-12-20(13-22(24(21)42)34(4,5)6)30(45)37-15-19-10-8-18(9-11-19)14-36-28-23-29(39-16-38-28)41(17-40-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-13,16-17,25-27,32,42-44H,14-15H2,1-7H3,(H,35,46)(H,37,45)(H,36,38,39)/t25-,26+,27-,32+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique				Bioorg Med Chem 18: 3078-87 (2010) Article DOI: 10.1016/j.bmc.2010.03.047 BindingDB Entry DOI: 10.7270/Q2X63N4V
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50317890 (CHEMBL1094998 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r| Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-12-20(13-22(24(21)42)34(4,5)6)30(45)37-15-19-10-8-18(9-11-19)14-36-28-23-29(39-16-38-28)41(17-40-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-13,16-17,25-27,32,42-44H,14-15H2,1-7H3,(H,35,46)(H,37,45)(H,36,38,39)/t25-,26+,27-,32+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	105	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique				Bioorg Med Chem 18: 3078-87 (2010) Article DOI: 10.1016/j.bmc.2010.03.047 BindingDB Entry DOI: 10.7270/Q2X63N4V
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50317890 (CHEMBL1094998 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r| Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-12-20(13-22(24(21)42)34(4,5)6)30(45)37-15-19-10-8-18(9-11-19)14-36-28-23-29(39-16-38-28)41(17-40-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-13,16-17,25-27,32,42-44H,14-15H2,1-7H3,(H,35,46)(H,37,45)(H,36,38,39)/t25-,26+,27-,32+/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique				Bioorg Med Chem 18: 3078-87 (2010) Article DOI: 10.1016/j.bmc.2010.03.047 BindingDB Entry DOI: 10.7270/Q2X63N4V
					More data for this Ligand-Target Pair