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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cannabinoid receptor 1/Mu-type opioid receptor' and Ligand = 'BDBM50272031'   
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/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50272031
PNG
((S)-N-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-y...)
Show SMILES CCCCCCC(N)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C44H57N7O6/c1-4-5-6-10-17-34(45)41(54)50-38(25-33-27(2)21-31(52)22-28(33)3)44(57)51-20-13-19-39(51)43(56)49-37(24-30-26-47-35-18-12-11-16-32(30)35)42(55)48-36(40(46)53)23-29-14-8-7-9-15-29/h7-9,11-12,14-16,18,21-22,26,34,36-39,47,52H,4-6,10,13,17,19-20,23-25,45H2,1-3H3,(H2,46,53)(H,48,55)(H,49,56)(H,50,54)/t34?,36-,37-,38-,39-/m0/s1
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antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0810n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells


Bioorg Med Chem 16: 6286-96 (2008)


Article DOI: 10.1016/j.bmc.2008.04.020
BindingDB Entry DOI: 10.7270/Q2ZG6S2T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50272031
PNG
((S)-N-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-y...)
Show SMILES CCCCCCC(N)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C44H57N7O6/c1-4-5-6-10-17-34(45)41(54)50-38(25-33-27(2)21-31(52)22-28(33)3)44(57)51-20-13-19-39(51)43(56)49-37(24-30-26-47-35-18-12-11-16-32(30)35)42(55)48-36(40(46)53)23-29-14-8-7-9-15-29/h7-9,11-12,14-16,18,21-22,26,34,36-39,47,52H,4-6,10,13,17,19-20,23-25,45H2,1-3H3,(H2,46,53)(H,48,55)(H,49,56)(H,50,54)/t34?,36-,37-,38-,39-/m0/s1
PDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.320n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in human SHSY5Y cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem 16: 6286-96 (2008)


Article DOI: 10.1016/j.bmc.2008.04.020
BindingDB Entry DOI: 10.7270/Q2ZG6S2T
More data for this
Ligand-Target Pair