new BindingDB logo
myBDB logout

BDBM50029959 CHEMBL3353442

SMILES: CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(CCN2CCOCC2)c1=O

InChI Key: InChIKey=FWNMCSJUCLCGGG-UHFFFAOYSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50029959   
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))
BDBM50029959
PNG
(CHEMBL3353442)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(CCN2CCOCC2)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,;8.05,-14.75,;6.72,-15.52,;6.72,-17.06,;8.05,-17.83,;9.39,-17.06,;9.39,-15.52,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C22H29BrN4O3/c1-15-2-4-18(5-3-15)25-21(28)19-13-16-12-17(23)14-24-20(16)27(22(19)29)7-6-26-8-10-30-11-9-26/h12-15,18H,2-11H2,1H3,(H,25,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
1.30n/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))
BDBM50029959
PNG
(CHEMBL3353442)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(CCN2CCOCC2)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,;8.05,-14.75,;6.72,-15.52,;6.72,-17.06,;8.05,-17.83,;9.39,-17.06,;9.39,-15.52,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C22H29BrN4O3/c1-15-2-4-18(5-3-15)25-21(28)19-13-16-12-17(23)14-24-20(16)27(22(19)29)7-6-26-8-10-30-11-9-26/h12-15,18H,2-11H2,1H3,(H,25,28)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
750n/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))
BDBM50029959
PNG
(CHEMBL3353442)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(CCN2CCOCC2)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,;8.05,-14.75,;6.72,-15.52,;6.72,-17.06,;8.05,-17.83,;9.39,-17.06,;9.39,-15.52,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C22H29BrN4O3/c1-15-2-4-18(5-3-15)25-21(28)19-13-16-12-17(23)14-24-20(16)27(22(19)29)7-6-26-8-10-30-11-9-26/h12-15,18H,2-11H2,1H3,(H,25,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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


(Homo sapiens (Human))
BDBM50029959
PNG
(CHEMBL3353442)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(CCN2CCOCC2)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,;8.05,-14.75,;6.72,-15.52,;6.72,-17.06,;8.05,-17.83,;9.39,-17.06,;9.39,-15.52,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C22H29BrN4O3/c1-15-2-4-18(5-3-15)25-21(28)19-13-16-12-17(23)14-24-20(16)27(22(19)29)7-6-26-8-10-30-11-9-26/h12-15,18H,2-11H2,1H3,(H,25,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CB2R expressed in WIN-55212-stimulated U2OS cells assessed as increase in forskolin-mediated cAMP level afte...


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