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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 2' and Ligand = 'BDBM50029958'   
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))
BDBM50029958
PNG
(CHEMBL3353439)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O |(16.02,-5.47,;14.69,-6.25,;14.69,-7.79,;13.37,-8.56,;12.03,-7.79,;12.02,-6.26,;13.35,-5.48,;10.7,-8.57,;9.36,-7.8,;9.35,-6.26,;8.03,-8.58,;6.69,-7.82,;5.37,-8.6,;4.03,-7.83,;2.7,-8.6,;1.37,-7.83,;2.7,-10.15,;4.04,-10.92,;5.37,-10.14,;6.7,-10.91,;6.71,-12.45,;8.04,-13.21,;8.04,-14.75,;9.37,-15.52,;10.71,-14.74,;12.04,-15.51,;10.7,-13.19,;9.36,-12.43,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C23H23BrFN3O2/c1-14-2-8-19(9-3-14)27-22(29)20-11-16-10-17(24)12-26-21(16)28(23(20)30)13-15-4-6-18(25)7-5-15/h4-7,10-12,14,19H,2-3,8-9,13H2,1H3,(H,27,29)
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PC cid
PC sid
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0.180n/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
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029958
PNG
(CHEMBL3353439)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O |(16.02,-5.47,;14.69,-6.25,;14.69,-7.79,;13.37,-8.56,;12.03,-7.79,;12.02,-6.26,;13.35,-5.48,;10.7,-8.57,;9.36,-7.8,;9.35,-6.26,;8.03,-8.58,;6.69,-7.82,;5.37,-8.6,;4.03,-7.83,;2.7,-8.6,;1.37,-7.83,;2.7,-10.15,;4.04,-10.92,;5.37,-10.14,;6.7,-10.91,;6.71,-12.45,;8.04,-13.21,;8.04,-14.75,;9.37,-15.52,;10.71,-14.74,;12.04,-15.51,;10.7,-13.19,;9.36,-12.43,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C23H23BrFN3O2/c1-14-2-8-19(9-3-14)27-22(29)20-11-16-10-17(24)12-26-21(16)28(23(20)30)13-15-4-6-18(25)7-5-15/h4-7,10-12,14,19H,2-3,8-9,13H2,1H3,(H,27,29)
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n/an/a 0.720n/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
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029958
PNG
(CHEMBL3353439)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O |(16.02,-5.47,;14.69,-6.25,;14.69,-7.79,;13.37,-8.56,;12.03,-7.79,;12.02,-6.26,;13.35,-5.48,;10.7,-8.57,;9.36,-7.8,;9.35,-6.26,;8.03,-8.58,;6.69,-7.82,;5.37,-8.6,;4.03,-7.83,;2.7,-8.6,;1.37,-7.83,;2.7,-10.15,;4.04,-10.92,;5.37,-10.14,;6.7,-10.91,;6.71,-12.45,;8.04,-13.21,;8.04,-14.75,;9.37,-15.52,;10.71,-14.74,;12.04,-15.51,;10.7,-13.19,;9.36,-12.43,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C23H23BrFN3O2/c1-14-2-8-19(9-3-14)27-22(29)20-11-16-10-17(24)12-26-21(16)28(23(20)30)13-15-4-6-18(25)7-5-15/h4-7,10-12,14,19H,2-3,8-9,13H2,1H3,(H,27,29)
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n/an/a 32n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CB2R expressed in U2OS cells assessed as inhibition of WIN-55212-induced beta-arrestin-GFP binding to recept...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
More data for this
Ligand-Target Pair