BDBM50039676 4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-purin-3-yl)-propyl ester::4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-purin-3-yl)-propyl ester(FSCPX)::CHEMBL327708

SMILES: CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1

InChI Key: InChIKey=XJLGXHIRSHTRPQ-UHFFFAOYSA-N

Data: 1 KI  4 IC50  5 Kd

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 10 hits for monomerid = 50039676   

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))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Curated by ChEMBL					Assay Description Binding affinity towards rat Adenosine A1 receptor using [3H]-DPCPX				Bioorg Med Chem Lett 11: 815-8 (2001) BindingDB Entry DOI: 10.7270/Q2TB17FM
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Deakin University Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to adenosine A2A receptor(AR).				J Med Chem 43: 4973-80 (2001) BindingDB Entry DOI: 10.7270/Q2S46R66
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a
Deakin University Curated by ChEMBL					Assay Description Dissociation constant of [3H]-ZM-241,385 binding to adenosine A2A receptor(AR)				J Med Chem 43: 4973-80 (2001) BindingDB Entry DOI: 10.7270/Q2S46R66
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a
Deakin University Curated by ChEMBL					Assay Description Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 5 nM				J Med Chem 43: 4973-80 (2001) BindingDB Entry DOI: 10.7270/Q2S46R66
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	0.710	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Equilibrium dissociation constant for [3H]-DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes				Bioorg Med Chem Lett 12: 3179-82 (2002) BindingDB Entry DOI: 10.7270/Q24F1Q29
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11.8	n/a	n/a	n/a	n/a	n/a	n/a
Deakin University Curated by ChEMBL					Assay Description Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).				J Med Chem 43: 4973-80 (2001) BindingDB Entry DOI: 10.7270/Q2S46R66
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibitory concentration against [3H]-DPCPX binding to Adenosine A1 recepto from DDT1 MF2 cells				Bioorg Med Chem Lett 12: 3179-82 (2002) BindingDB Entry DOI: 10.7270/Q24F1Q29
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Equilibrium dissociation constant for [3H]-DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes				Bioorg Med Chem Lett 12: 3179-82 (2002) BindingDB Entry DOI: 10.7270/Q24F1Q29
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of South Florida Curated by ChEMBL					Assay Description Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.				J Med Chem 37: 2704-12 (1994) BindingDB Entry DOI: 10.7270/Q24748X6
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50039676 (4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...) Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	0.710	n/a	n/a	n/a	n/a	n/a
Deakin University Curated by ChEMBL					Assay Description Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 100 nM				J Med Chem 43: 4973-80 (2001) BindingDB Entry DOI: 10.7270/Q2S46R66
					More data for this Ligand-Target Pair