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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1' and Ligand = 'BDBM50130624'   
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))
BDBM50130624
PNG
((6aR,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-tri...)
Show SMILES CCCCCCC1(OCCO1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP 55940 from human CB1 receptor in cell free system


Eur J Med Chem 46: 547-55 (2011)


Article DOI: 10.1016/j.ejmech.2010.11.034
BindingDB Entry DOI: 10.7270/Q2CF9QCJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50130624
PNG
((6aR,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-tri...)
Show SMILES CCCCCCC1(OCCO1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55,940


J Med Chem 46: 3221-9 (2003)


Article DOI: 10.1021/jm020558c
BindingDB Entry DOI: 10.7270/Q24M93XT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50130624
PNG
((6aR,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-tri...)
Show SMILES CCCCCCC1(OCCO1)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:20|
Show InChI InChI=1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
PDB

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UniChem

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Article
PubMed
0.520n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 50: 2875-85 (2007)


Article DOI: 10.1021/jm0610705
BindingDB Entry DOI: 10.7270/Q2ST7PJ4
More data for this
Ligand-Target Pair