BDBM50037439 5-{3-[(E)-2-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-vinyl]-phenylcarbamoyl}-pentanoic acid::CHEMBL325948

SMILES: Cn1c(\C=C\c2cccc(NC(=O)CCCCC(O)=O)c2)nc2n(C)c(=O)n(C)c(=O)c12

InChI Key: InChIKey=WXWZEQBQYRYTDC-VAWYXSNFSA-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 = 50037439   

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 Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50037439 (5-{3-[(E)-2-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tet...) Show SMILES Cn1c(\C=C\c2cccc(NC(=O)CCCCC(O)=O)c2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C22H25N5O5/c1-25-16(24-20-19(25)21(31)27(3)22(32)26(20)2)12-11-14-7-6-8-15(13-14)23-17(28)9-4-5-10-18(29)30/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,23,28)(H,29,30)/b12-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane				J Med Chem 37: 3373-82 (1994) BindingDB Entry DOI: 10.7270/Q28914WW
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50037439 (5-{3-[(E)-2-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tet...) Show SMILES Cn1c(\C=C\c2cccc(NC(=O)CCCCC(O)=O)c2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C22H25N5O5/c1-25-16(24-20-19(25)21(31)27(3)22(32)26(20)2)12-11-14-7-6-8-15(13-14)23-17(28)9-4-5-10-18(29)30/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,23,28)(H,29,30)/b12-11+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of [3H]-PIA from adenosine A1 receptors of rat brain membrane				J Med Chem 37: 3373-82 (1994) BindingDB Entry DOI: 10.7270/Q28914WW
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50037439 (5-{3-[(E)-2-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tet...) Show SMILES Cn1c(\C=C\c2cccc(NC(=O)CCCCC(O)=O)c2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C22H25N5O5/c1-25-16(24-20-19(25)21(31)27(3)22(32)26(20)2)12-11-14-7-6-8-15(13-14)23-17(28)9-4-5-10-18(29)30/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,23,28)(H,29,30)/b12-11+	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.34E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Displacement of [125I]-AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA				J Med Chem 37: 3373-82 (1994) BindingDB Entry DOI: 10.7270/Q28914WW
					More data for this Ligand-Target Pair