BDBM50018423 CHEMBL54848::Octanedioic acid (2-{2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetylamino}-ethyl)-amide (thiophen-2-ylmethyl)-amide

SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)CCCCCCC(=O)NCc2cccs2)cc1

InChI Key: InChIKey=XRHPETVBURUAKA-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50018423   

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 (Rattus norvegicus (rat))	BDBM50018423 (CHEMBL54848 | Octanedioic acid (2-{2-[4-(2,6-dioxo...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)CCCCCCC(=O)NCc2cccs2)cc1 Show InChI InChI=1S/C34H45N7O6S/c1-3-19-40-32-30(33(45)41(20-4-2)34(40)46)38-31(39-32)24-13-15-25(16-14-24)47-23-29(44)36-18-17-35-27(42)11-7-5-6-8-12-28(43)37-22-26-10-9-21-48-26/h9-10,13-16,21H,3-8,11-12,17-20,22-23H2,1-2H3,(H,35,42)(H,36,44)(H,37,43)(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes				J Med Chem 32: 1873-9 (1989) BindingDB Entry DOI: 10.7270/Q2708213
					More data for this Ligand-Target Pair
Adenosine A2 receptor (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50018423 (CHEMBL54848 | Octanedioic acid (2-{2-[4-(2,6-dioxo...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)CCCCCCC(=O)NCc2cccs2)cc1 Show InChI InChI=1S/C34H45N7O6S/c1-3-19-40-32-30(33(45)41(20-4-2)34(40)46)38-31(39-32)24-13-15-25(16-14-24)47-23-29(44)36-18-17-35-27(42)11-7-5-6-8-12-28(43)37-22-26-10-9-21-48-26/h9-10,13-16,21H,3-8,11-12,17-20,22-23H2,1-2H3,(H,35,42)(H,36,44)(H,37,43)(H,38,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Inhibition of [3H]5'-(N-ethylcarbamoyl)-adenosine binding to adenosine A2 receptor in rat striatal membranes				J Med Chem 32: 1873-9 (1989) BindingDB Entry DOI: 10.7270/Q2708213
					More data for this Ligand-Target Pair