BDBM110163 8-(3-Phenylpropyl)-1,3,7-triethylxanthine (9d)

SMILES: CCn1c(CCCc2ccccc2)nc2n(CC)c(=O)n(CC)c(=O)c12

InChI Key: InChIKey=WAXVCRABQNDHDB-UHFFFAOYSA-N

Data: 7 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 7 hits for monomerid = 110163   

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))	BDBM110163 (8-(3-Phenylpropyl)-1,3,7-triethylxanthine (9d)) Show SMILES CCn1c(CCCc2ccccc2)nc2n(CC)c(=O)n(CC)c(=O)c12 Show InChI InChI=1S/C20H26N4O2/c1-4-22-16(14-10-13-15-11-8-7-9-12-15)21-18-17(22)19(25)24(6-3)20(26)23(18)5-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	139	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat brain cortical membranes in absence of GTP				Bioorg Med Chem 23: 6641-9 (2015) BindingDB Entry DOI: 10.7270/Q2571DTP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM110163 (8-(3-Phenylpropyl)-1,3,7-triethylxanthine (9d)) Show SMILES CCn1c(CCCc2ccccc2)nc2n(CC)c(=O)n(CC)c(=O)c12 Show InChI InChI=1S/C20H26N4O2/c1-4-22-16(14-10-13-15-11-8-7-9-12-15)21-18-17(22)19(25)24(6-3)20(26)23(18)5-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	164	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes in absence of GTP				Bioorg Med Chem 23: 6641-9 (2015) BindingDB Entry DOI: 10.7270/Q2571DTP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM110163 (8-(3-Phenylpropyl)-1,3,7-triethylxanthine (9d)) Show SMILES CCn1c(CCCc2ccccc2)nc2n(CC)c(=O)n(CC)c(=O)c12 Show InChI InChI=1S/C20H26N4O2/c1-4-22-16(14-10-13-15-11-8-7-9-12-15)21-18-17(22)19(25)24(6-3)20(26)23(18)5-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	164	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes				Bioorg Med Chem 23: 6641-9 (2015) BindingDB Entry DOI: 10.7270/Q2571DTP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM110163 (8-(3-Phenylpropyl)-1,3,7-triethylxanthine (9d)) Show SMILES CCn1c(CCCc2ccccc2)nc2n(CC)c(=O)n(CC)c(=O)c12 Show InChI InChI=1S/C20H26N4O2/c1-4-22-16(14-10-13-15-11-8-7-9-12-15)21-18-17(22)19(25)24(6-3)20(26)23(18)5-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	209	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes in presence of 0.1 mM GTP				Bioorg Med Chem 23: 6641-9 (2015) BindingDB Entry DOI: 10.7270/Q2571DTP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM110163 (8-(3-Phenylpropyl)-1,3,7-triethylxanthine (9d)) Show SMILES CCn1c(CCCc2ccccc2)nc2n(CC)c(=O)n(CC)c(=O)c12 Show InChI InChI=1S/C20H26N4O2/c1-4-22-16(14-10-13-15-11-8-7-9-12-15)21-18-17(22)19(25)24(6-3)20(26)23(18)5-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	258	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat brain cortical membranes in presence of 0.1 mM GTP				Bioorg Med Chem 23: 6641-9 (2015) BindingDB Entry DOI: 10.7270/Q2571DTP
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM110163 (8-(3-Phenylpropyl)-1,3,7-triethylxanthine (9d)) Show SMILES CCn1c(CCCc2ccccc2)nc2n(CC)c(=O)n(CC)c(=O)c12 Show InChI InChI=1S/C20H26N4O2/c1-4-22-16(14-10-13-15-11-8-7-9-12-15)21-18-17(22)19(25)24(6-3)20(26)23(18)5-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University, Private Bag X6001, Potchefstroom 2520, South Africa									Bioorg Chem 49: 49-58 (2013) Article DOI: 10.1016/j.bioorg.2013.06.006 BindingDB Entry DOI: 10.7270/Q21V5CM2
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM110163 (8-(3-Phenylpropyl)-1,3,7-triethylxanthine (9d)) Show SMILES CCn1c(CCCc2ccccc2)nc2n(CC)c(=O)n(CC)c(=O)c12 Show InChI InChI=1S/C20H26N4O2/c1-4-22-16(14-10-13-15-11-8-7-9-12-15)21-18-17(22)19(25)24(6-3)20(26)23(18)5-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	2.71E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
North-West University Curated by ChEMBL					Assay Description Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes				Bioorg Med Chem 23: 6641-9 (2015) BindingDB Entry DOI: 10.7270/Q2571DTP
					More data for this Ligand-Target Pair