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BDBM50029960 CHEMBL3353451

SMILES: COc1ccc(cc1)-c1cnc2n(CCN3CCOCC3)c(=O)c(cc2c1)C(=O)NC1CCC(C)CC1

InChI Key: InChIKey=KATATUKOZWWQRI-UHFFFAOYSA-N

Data: 2 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50029960   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029960
PNG
(CHEMBL3353451)
Show SMILES COc1ccc(cc1)-c1cnc2n(CCN3CCOCC3)c(=O)c(cc2c1)C(=O)NC1CCC(C)CC1 |(-.02,-.56,;-.01,-2.1,;1.33,-2.87,;2.67,-2.1,;4,-2.86,;4.01,-4.41,;2.67,-5.18,;1.34,-4.42,;5.35,-5.18,;5.34,-6.72,;6.68,-7.49,;8.01,-6.71,;9.34,-7.48,;9.35,-9.02,;10.68,-9.79,;10.69,-11.32,;9.36,-12.09,;9.36,-13.63,;10.69,-14.4,;12.02,-13.63,;12.03,-12.09,;10.68,-6.71,;12.01,-7.47,;10.67,-5.16,;9.33,-4.4,;8.01,-5.17,;6.67,-4.41,;12,-4.38,;11.99,-2.84,;13.34,-5.14,;14.66,-4.36,;16,-5.13,;17.33,-4.36,;17.33,-2.82,;18.66,-2.05,;15.99,-2.06,;14.65,-2.83,)|
Show InChI InChI=1S/C29H36N4O4/c1-20-3-7-24(8-4-20)31-28(34)26-18-22-17-23(21-5-9-25(36-2)10-6-21)19-30-27(22)33(29(26)35)12-11-32-13-15-37-16-14-32/h5-6,9-10,17-20,24H,3-4,7-8,11-16H2,1-2H3,(H,31,34)
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1.5n/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 1


(Homo sapiens (Human))
BDBM50029960
PNG
(CHEMBL3353451)
Show SMILES COc1ccc(cc1)-c1cnc2n(CCN3CCOCC3)c(=O)c(cc2c1)C(=O)NC1CCC(C)CC1 |(-.02,-.56,;-.01,-2.1,;1.33,-2.87,;2.67,-2.1,;4,-2.86,;4.01,-4.41,;2.67,-5.18,;1.34,-4.42,;5.35,-5.18,;5.34,-6.72,;6.68,-7.49,;8.01,-6.71,;9.34,-7.48,;9.35,-9.02,;10.68,-9.79,;10.69,-11.32,;9.36,-12.09,;9.36,-13.63,;10.69,-14.4,;12.02,-13.63,;12.03,-12.09,;10.68,-6.71,;12.01,-7.47,;10.67,-5.16,;9.33,-4.4,;8.01,-5.17,;6.67,-4.41,;12,-4.38,;11.99,-2.84,;13.34,-5.14,;14.66,-4.36,;16,-5.13,;17.33,-4.36,;17.33,-2.82,;18.66,-2.05,;15.99,-2.06,;14.65,-2.83,)|
Show InChI InChI=1S/C29H36N4O4/c1-20-3-7-24(8-4-20)31-28(34)26-18-22-17-23(21-5-9-25(36-2)10-6-21)19-30-27(22)33(29(26)35)12-11-32-13-15-37-16-14-32/h5-6,9-10,17-20,24H,3-4,7-8,11-16H2,1-2H3,(H,31,34)
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>1.00E+4n/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))
BDBM50029960
PNG
(CHEMBL3353451)
Show SMILES COc1ccc(cc1)-c1cnc2n(CCN3CCOCC3)c(=O)c(cc2c1)C(=O)NC1CCC(C)CC1 |(-.02,-.56,;-.01,-2.1,;1.33,-2.87,;2.67,-2.1,;4,-2.86,;4.01,-4.41,;2.67,-5.18,;1.34,-4.42,;5.35,-5.18,;5.34,-6.72,;6.68,-7.49,;8.01,-6.71,;9.34,-7.48,;9.35,-9.02,;10.68,-9.79,;10.69,-11.32,;9.36,-12.09,;9.36,-13.63,;10.69,-14.4,;12.02,-13.63,;12.03,-12.09,;10.68,-6.71,;12.01,-7.47,;10.67,-5.16,;9.33,-4.4,;8.01,-5.17,;6.67,-4.41,;12,-4.38,;11.99,-2.84,;13.34,-5.14,;14.66,-4.36,;16,-5.13,;17.33,-4.36,;17.33,-2.82,;18.66,-2.05,;15.99,-2.06,;14.65,-2.83,)|
Show InChI InChI=1S/C29H36N4O4/c1-20-3-7-24(8-4-20)31-28(34)26-18-22-17-23(21-5-9-25(36-2)10-6-21)19-30-27(22)33(29(26)35)12-11-32-13-15-37-16-14-32/h5-6,9-10,17-20,24H,3-4,7-8,11-16H2,1-2H3,(H,31,34)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 54n/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
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair