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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 2' and Ligand = 'BDBM50029928'   
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 2


(Homo sapiens (Human))
BDBM50029928
PNG
(CHEMBL3353436)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCF)c1=O |(13.03,.29,;11.7,-.5,;11.7,-2.04,;10.37,-2.81,;9.03,-2.04,;9.02,-.51,;10.36,.28,;7.7,-2.82,;6.36,-2.06,;6.36,-.52,;5.04,-2.83,;3.7,-2.07,;2.37,-2.85,;1.04,-2.08,;-.3,-2.85,;-.3,-4.4,;1.04,-5.17,;2.38,-4.39,;3.71,-5.16,;3.71,-6.7,;5.05,-7.46,;5.05,-9,;6.39,-9.77,;6.39,-11.31,;5.04,-4.38,;6.38,-5.15,)|
Show InChI InChI=1S/C20H26FN3O2/c1-14-6-8-16(9-7-14)23-19(25)17-13-15-5-4-11-22-18(15)24(20(17)26)12-3-2-10-21/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,23,25)
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1.40n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029928
PNG
(CHEMBL3353436)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCF)c1=O |(13.03,.29,;11.7,-.5,;11.7,-2.04,;10.37,-2.81,;9.03,-2.04,;9.02,-.51,;10.36,.28,;7.7,-2.82,;6.36,-2.06,;6.36,-.52,;5.04,-2.83,;3.7,-2.07,;2.37,-2.85,;1.04,-2.08,;-.3,-2.85,;-.3,-4.4,;1.04,-5.17,;2.38,-4.39,;3.71,-5.16,;3.71,-6.7,;5.05,-7.46,;5.05,-9,;6.39,-9.77,;6.39,-11.31,;5.04,-4.38,;6.38,-5.15,)|
Show InChI InChI=1S/C20H26FN3O2/c1-14-6-8-16(9-7-14)23-19(25)17-13-15-5-4-11-22-18(15)24(20(17)26)12-3-2-10-21/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,23,25)
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n/an/a 5.40n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029928
PNG
(CHEMBL3353436)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCF)c1=O |(13.03,.29,;11.7,-.5,;11.7,-2.04,;10.37,-2.81,;9.03,-2.04,;9.02,-.51,;10.36,.28,;7.7,-2.82,;6.36,-2.06,;6.36,-.52,;5.04,-2.83,;3.7,-2.07,;2.37,-2.85,;1.04,-2.08,;-.3,-2.85,;-.3,-4.4,;1.04,-5.17,;2.38,-4.39,;3.71,-5.16,;3.71,-6.7,;5.05,-7.46,;5.05,-9,;6.39,-9.77,;6.39,-11.31,;5.04,-4.38,;6.38,-5.15,)|
Show InChI InChI=1S/C20H26FN3O2/c1-14-6-8-16(9-7-14)23-19(25)17-13-15-5-4-11-22-18(15)24(20(17)26)12-3-2-10-21/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,23,25)
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n/an/an/an/a 22n/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB2R expressed in U2OS cells assessed as beta-arrestin-GFP binding to receptor after 25 mins by fluorescent mic...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029928
PNG
(CHEMBL3353436)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCF)c1=O |(13.03,.29,;11.7,-.5,;11.7,-2.04,;10.37,-2.81,;9.03,-2.04,;9.02,-.51,;10.36,.28,;7.7,-2.82,;6.36,-2.06,;6.36,-.52,;5.04,-2.83,;3.7,-2.07,;2.37,-2.85,;1.04,-2.08,;-.3,-2.85,;-.3,-4.4,;1.04,-5.17,;2.38,-4.39,;3.71,-5.16,;3.71,-6.7,;5.05,-7.46,;5.05,-9,;6.39,-9.77,;6.39,-11.31,;5.04,-4.38,;6.38,-5.15,)|
Show InChI InChI=1S/C20H26FN3O2/c1-14-6-8-16(9-7-14)23-19(25)17-13-15-5-4-11-22-18(15)24(20(17)26)12-3-2-10-21/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,23,25)
PDB

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UniChem
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n/an/an/an/a 21n/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant CB2R expressed in WIN-55212-stimulated U2OS cells assessed as reduction in forskolin-mediated cAMP level after ...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair