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PDB code 5UEN

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1

  (209/210 > 99%)
(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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n/an/a 24.9n/an/an/an/an/an/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)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1

  (209/210 > 99%)
(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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Article
PubMed
n/an/an/a 0.370n/an/an/an/an/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)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1

  (209/210 > 99%)
(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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n/an/an/a 0.270n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 0.1 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1

  (209/210 > 99%)
(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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Article
PubMed
n/an/an/a 0.280n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 0.05 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1

  (209/210 > 99%)
(Homo sapiens (Human))
BDBM50095604
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
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Article
PubMed
n/an/an/a 0.340n/an/an/an/an/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)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output