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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 = 'BDBM50179983'   
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


(Rattus norvegicus (rat))
BDBM50179983
PNG
((6aR,10aR)-6,6,9-trimethyl-3-(4-propyl-phenyl)-6a,...)
Show SMILES CCCc1ccc(cc1)-c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:18|
Show InChI InChI=1S/C25H30O2/c1-5-6-17-8-10-18(11-9-17)19-14-22(26)24-20-13-16(2)7-12-21(20)25(3,4)27-23(24)15-19/h7-11,14-15,20-21,26H,5-6,12-13H2,1-4H3/t20-,21-/m1/s1
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Article
PubMed
57.8n/an/an/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from rat brain CB1 receptor


Bioorg Med Chem Lett 16: 1616-20 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.026
BindingDB Entry DOI: 10.7270/Q2833RMF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50179983
PNG
((6aR,10aR)-6,6,9-trimethyl-3-(4-propyl-phenyl)-6a,...)
Show SMILES CCCc1ccc(cc1)-c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:18|
Show InChI InChI=1S/C25H30O2/c1-5-6-17-8-10-18(11-9-17)19-14-22(26)24-20-13-16(2)7-12-21(20)25(3,4)27-23(24)15-19/h7-11,14-15,20-21,26H,5-6,12-13H2,1-4H3/t20-,21-/m1/s1
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Article
PubMed
57.8n/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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50179983
PNG
((6aR,10aR)-6,6,9-trimethyl-3-(4-propyl-phenyl)-6a,...)
Show SMILES CCCc1ccc(cc1)-c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:18|
Show InChI InChI=1S/C25H30O2/c1-5-6-17-8-10-18(11-9-17)19-14-22(26)24-20-13-16(2)7-12-21(20)25(3,4)27-23(24)15-19/h7-11,14-15,20-21,26H,5-6,12-13H2,1-4H3/t20-,21-/m1/s1
PDB

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PC sid
UniChem

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Article
PubMed
58n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity at CB1 receptor


Bioorg Med Chem Lett 17: 6754-63 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.044
BindingDB Entry DOI: 10.7270/Q2QV3Q9M
More data for this
Ligand-Target Pair