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PubMed code 21376588

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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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Article
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n/an/a 4n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Antagonist activity at CB1 receptor transfected in CHO cells expressing apoaequorin as a reporter for G-protein-coupled receptor-mediated calcium sig...


Bioorg Med Chem Lett 21: 1962-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.036
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50341130
PNG
(CHEMBL445022 | voacamine)
Show SMILES CC[C@H]1C[C@@H]2CN3CCC4C(Nc5cc([C@H]6C[C@H]7C(C\C7=C\C)[C@@H](C(Cc7c6[nH]c6ccccc76)NC)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC |r,TLB:1:2:47.46:6.5,49:46:2.3:6.5,THB:7:6:2.3:47.46,10:46:2.3:6.5|
Show InChI InChI=1S/C44H56N4O5/c1-7-24-16-31-28(24)17-32(39-33(26-11-9-10-12-34(26)46-39)19-36(45-3)38(31)42(49)52-5)30-18-35-29(20-37(30)51-4)27-13-14-48-22-23-15-25(8-2)41(48)44(21-23,40(27)47-35)43(50)53-6/h7,9-12,18,20,23,25,27-28,31-32,36,38,40-41,45-47H,8,13-17,19,21-22H2,1-6H3/b24-7-/t23-,25-,27?,28+,31?,32+,36?,38-,40?,41-,44+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Antagonist activity at CB1 receptor transfected in CHO cells expressing apoaequorin as a reporter for G-protein-coupled receptor-mediated calcium sig...


Bioorg Med Chem Lett 21: 1962-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.036
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50341132
PNG
(5-hydroxy-3,6-oxidovoacangine | CHEMBL1760377)
Show SMILES CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N1[C@H](O)[C@H](O[C@@H]21)c1c3[nH]c2ccc(OC)cc12)C(=O)OC |r|
Show InChI InChI=1S/C22H26N2O5/c1-4-10-7-11-9-22(21(26)28-3)17-15(13-8-12(27-2)5-6-14(13)23-17)16-19(25)24(18(10)22)20(11)29-16/h5-6,8,10-11,16,18-20,23,25H,4,7,9H2,1-3H3/t10-,11+,16+,18-,19+,20-,22+/m0/s1
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n/an/a 141n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Antagonist activity at CB1 receptor transfected in CHO cells expressing apoaequorin as a reporter for G-protein-coupled receptor-mediated calcium sig...


Bioorg Med Chem Lett 21: 1962-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.036
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50341131
PNG
(3,6-oxidovoacangine | CHEMBL1760376)
Show SMILES CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N1C[C@H](O[C@@H]21)c1c3[nH]c2ccc(OC)cc12)C(=O)OC |r|
Show InChI InChI=1S/C22H26N2O4/c1-4-11-7-12-9-22(21(25)27-3)18-17(16-10-24(19(11)22)20(12)28-16)14-8-13(26-2)5-6-15(14)23-18/h5-6,8,11-12,16,19-20,23H,4,7,9-10H2,1-3H3/t11-,12+,16-,19-,20-,22+/m0/s1
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n/an/a 199n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Antagonist activity at CB1 receptor transfected in CHO cells expressing apoaequorin as a reporter for G-protein-coupled receptor-mediated calcium sig...


Bioorg Med Chem Lett 21: 1962-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.036
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%