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PubMed code 25181013

Compile data set for download or QSAR
Found 4 hits of 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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Article
PubMed
15n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes


J Med Chem 57: 7673-86 (2014)


Article DOI: 10.1021/jm5008853
BindingDB Entry DOI: 10.7270/Q2SQ91ZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50080550
PNG
((2-Amino-4,5-dimethyl-thiophen-3-yl)-(3-trifluorom...)
Show SMILES Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C
Show InChI InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3
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PubMed
1.10E+7n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat membranes


J Med Chem 57: 7673-86 (2014)


Article DOI: 10.1021/jm5008853
BindingDB Entry DOI: 10.7270/Q2SQ91ZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50024563
PNG
(CHEMBL3330574)
Show SMILES CC(C)(C)Cc1c(sc(N)c1C(=O)c1ccc(Cl)cc1)C#Cc1ccccc1
Show InChI InChI=1S/C24H22ClNOS/c1-24(2,3)15-19-20(14-9-16-7-5-4-6-8-16)28-23(26)21(19)22(27)17-10-12-18(25)13-11-17/h4-8,10-13H,15,26H2,1-3H3
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Article
PubMed
n/an/an/a 0.460n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA affinity constant at 1 uM (Kd = 0.87...


J Med Chem 57: 7673-86 (2014)


Article DOI: 10.1021/jm5008853
BindingDB Entry DOI: 10.7270/Q2SQ91ZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50080550
PNG
((2-Amino-4,5-dimethyl-thiophen-3-yl)-(3-trifluorom...)
Show SMILES Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C
Show InChI InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3
PDB

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Article
PubMed
n/an/an/a 0.75n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA affinity constant at 1 uM (Kd = 0.87...


J Med Chem 57: 7673-86 (2014)


Article DOI: 10.1021/jm5008853
BindingDB Entry DOI: 10.7270/Q2SQ91ZC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%