BDBM50018170 4-[3-Isobutyl-1-(3-methyl-butyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-benzenesulfonic acid::CHEMBL279688

SMILES: CC(C)CCn1c(=O)n(CC(C)C)c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O

InChI Key: InChIKey=JXMNUSHGVIUZOA-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 = 50018170   

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 A2 receptor (Homo sapiens (Human))	BDBM50018170 (4-[3-Isobutyl-1-(3-methyl-butyl)-2,6-dioxo-2,3,6,7...) Show SMILES CC(C)CCn1c(=O)n(CC(C)C)c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O Show InChI InChI=1S/C20H26N4O5S/c1-12(2)9-10-23-19(25)16-18(24(20(23)26)11-13(3)4)22-17(21-16)14-5-7-15(8-6-14)30(27,28)29/h5-8,12-13H,9-11H2,1-4H3,(H,21,22)(H,27,28,29)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cyclase via adenosine A2 receptor in human platelet membranes.				J Med Chem 32: 1231-7 (1989) BindingDB Entry DOI: 10.7270/Q2PZ57T1
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50018170 (4-[3-Isobutyl-1-(3-methyl-butyl)-2,6-dioxo-2,3,6,7...) Show SMILES CC(C)CCn1c(=O)n(CC(C)C)c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O Show InChI InChI=1S/C20H26N4O5S/c1-12(2)9-10-23-19(25)16-18(24(20(23)26)11-13(3)4)22-17(21-16)14-5-7-15(8-6-14)30(27,28)29/h5-8,12-13H,9-11H2,1-4H3,(H,21,22)(H,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes				J Med Chem 32: 1231-7 (1989) BindingDB Entry DOI: 10.7270/Q2PZ57T1
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50018170 (4-[3-Isobutyl-1-(3-methyl-butyl)-2,6-dioxo-2,3,6,7...) Show SMILES CC(C)CCn1c(=O)n(CC(C)C)c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O Show InChI InChI=1S/C20H26N4O5S/c1-12(2)9-10-23-19(25)16-18(24(20(23)26)11-13(3)4)22-17(21-16)14-5-7-15(8-6-14)30(27,28)29/h5-8,12-13H,9-11H2,1-4H3,(H,21,22)(H,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes				J Med Chem 28: 487-92 (1985) BindingDB Entry DOI: 10.7270/Q2RV0P8X
					More data for this Ligand-Target Pair
Adenosine A2a receptor (GUINEA PIG)	BDBM50018170 (4-[3-Isobutyl-1-(3-methyl-butyl)-2,6-dioxo-2,3,6,7...) Show SMILES CC(C)CCn1c(=O)n(CC(C)C)c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O Show InChI InChI=1S/C20H26N4O5S/c1-12(2)9-10-23-19(25)16-18(24(20(23)26)11-13(3)4)22-17(21-16)14-5-7-15(8-6-14)30(27,28)29/h5-8,12-13H,9-11H2,1-4H3,(H,21,22)(H,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)				J Med Chem 28: 487-92 (1985) BindingDB Entry DOI: 10.7270/Q2RV0P8X
					More data for this Ligand-Target Pair