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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50120221'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50120221
PNG
(4-[5-(8-Bicyclo[2.2.1]hept-2-yl-2,6-dioxo-1-propyl...)
Show SMILES CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CC2CCC1C2
Show InChI InChI=1S/C26H31FN4O5S/c1-2-12-31-25(33)22-24(29-23(28-22)20-15-16-6-7-18(20)14-16)30(26(31)34)13-4-3-5-21(32)17-8-10-19(11-9-17)37(27,35)36/h8-11,16,18,20H,2-7,12-15H2,1H3,(H,28,29)
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Article
PubMed
n/an/a 3.90n/an/an/an/an/an/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)


Article DOI: 10.1016/s0960-894x(02)00639-x
BindingDB Entry DOI: 10.7270/Q24F1Q29
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50120221
PNG
(4-[5-(8-Bicyclo[2.2.1]hept-2-yl-2,6-dioxo-1-propyl...)
Show SMILES CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CC2CCC1C2
Show InChI InChI=1S/C26H31FN4O5S/c1-2-12-31-25(33)22-24(29-23(28-22)20-15-16-6-7-18(20)14-16)30(26(31)34)13-4-3-5-21(32)17-8-10-19(11-9-17)37(27,35)36/h8-11,16,18,20H,2-7,12-15H2,1H3,(H,28,29)
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 0.530n/an/an/an/an/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)


Article DOI: 10.1016/s0960-894x(02)00639-x
BindingDB Entry DOI: 10.7270/Q24F1Q29
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50120221
PNG
(4-[5-(8-Bicyclo[2.2.1]hept-2-yl-2,6-dioxo-1-propyl...)
Show SMILES CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CC2CCC1C2
Show InChI InChI=1S/C26H31FN4O5S/c1-2-12-31-25(33)22-24(29-23(28-22)20-15-16-6-7-18(20)14-16)30(26(31)34)13-4-3-5-21(32)17-8-10-19(11-9-17)37(27,35)36/h8-11,16,18,20H,2-7,12-15H2,1H3,(H,28,29)
PDB

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UniProtKB/SwissProt

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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.410n/an/an/an/an/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)


Article DOI: 10.1016/s0960-894x(02)00639-x
BindingDB Entry DOI: 10.7270/Q24F1Q29
More data for this
Ligand-Target Pair