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PubMed code 17249651

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))
BDBM50422944
PNG
(CHEMBL412931)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4/ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)ncnc12 |t:44|
Show InChI InChI=1S/C44H49BF2N10O7S/c1-2-48-43(62)40-38(60)39(61)44(64-40)55-27-54-37-41(52-26-53-42(37)55)51-22-7-21-49-35(58)9-4-3-5-20-50-36(59)25-63-32-17-11-28(12-18-32)10-13-29-14-15-30-24-31-16-19-33(34-8-6-23-65-34)57(31)45(46,47)56(29)30/h6,8,10-19,23-24,26-27,38-40,44,60-61H,2-5,7,9,20-22,25H2,1H3,(H,48,62)(H,49,58)(H,50,59)(H,51,52,53)/b29-13+
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Article
PubMed
n/an/an/a 245n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


J Med Chem 50: 782-93 (2007)


Article DOI: 10.1021/jm061279i
BindingDB Entry DOI: 10.7270/Q20P11BS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50422942
PNG
(CHEMBL414055)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4/ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)ncnc12 |t:45|
Show InChI InChI=1S/C45H51BF2N10O7S/c1-2-49-44(63)41-39(61)40(62)45(65-41)56-28-55-38-42(53-27-54-43(38)56)52-23-7-6-22-50-36(59)10-4-3-5-21-51-37(60)26-64-33-18-12-29(13-19-33)11-14-30-15-16-31-25-32-17-20-34(35-9-8-24-66-35)58(32)46(47,48)57(30)31/h8-9,11-20,24-25,27-28,39-41,45,61-62H,2-7,10,21-23,26H2,1H3,(H,49,63)(H,50,59)(H,51,60)(H,52,53,54)/b30-14+
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PubMed
n/an/an/a 158n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


J Med Chem 50: 782-93 (2007)


Article DOI: 10.1021/jm061279i
BindingDB Entry DOI: 10.7270/Q20P11BS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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Article
PubMed
n/an/an/a 575n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


J Med Chem 50: 782-93 (2007)


Article DOI: 10.1021/jm061279i
BindingDB Entry DOI: 10.7270/Q20P11BS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50422943
PNG
(CHEMBL375965)
Show SMILES OCC1OC(C(O)C1O)n1cnc2c(NCCCCNC(=O)CCCCCNC(=O)COc3ccc([CH+]\C=c4/ccc5=Cc6ccc(-c7cccs7)n6[B-](F)(F)n45)cc3)ncnc12 |t:42|
Show InChI InChI=1S/C43H48BF2N9O7S/c45-44(46)54-29(13-14-30(54)23-31-15-18-33(55(31)44)35-7-6-22-63-35)12-9-28-10-16-32(17-11-28)61-25-37(58)48-19-3-1-2-8-36(57)47-20-4-5-21-49-41-38-42(51-26-50-41)53(27-52-38)43-40(60)39(59)34(24-56)62-43/h6-7,9-18,22-23,26-27,34,39-40,43,56,59-60H,1-5,8,19-21,24-25H2,(H,47,57)(H,48,58)(H,49,50,51)/b29-12+
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PC sid
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Article
PubMed
n/an/an/a 224n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


J Med Chem 50: 782-93 (2007)


Article DOI: 10.1021/jm061279i
BindingDB Entry DOI: 10.7270/Q20P11BS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%