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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Mu-type opioid receptor' and Ligand = 'BDBM50402774'   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402774
PNG
(CHEMBL2208352)
Show SMILES COc1ccc(cc1C)-c1ccc(CCNC(=O)c2ccc3CC4C(C)C(C)(CCN4CC4CC4)c3c2)cc1 |TLB:31:30:24:21.35.22,36:35:24:30.29.28|
Show InChI InChI=1S/C35H42N2O2/c1-23-19-28(13-14-33(23)39-4)27-9-7-25(8-10-27)15-17-36-34(38)30-12-11-29-21-32-24(2)35(3,31(29)20-30)16-18-37(32)22-26-5-6-26/h7-14,19-20,24,26,32H,5-6,15-18,21-22H2,1-4H3,(H,36,38)
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PC cid
PC sid
UniChem
Article
PubMed
0.0590n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402774
PNG
(CHEMBL2208352)
Show SMILES COc1ccc(cc1C)-c1ccc(CCNC(=O)c2ccc3CC4C(C)C(C)(CCN4CC4CC4)c3c2)cc1 |TLB:31:30:24:21.35.22,36:35:24:30.29.28|
Show InChI InChI=1S/C35H42N2O2/c1-23-19-28(13-14-33(23)39-4)27-9-7-25(8-10-27)15-17-36-34(38)30-12-11-29-21-32-24(2)35(3,31(29)20-30)16-18-37(32)22-26-5-6-26/h7-14,19-20,24,26,32H,5-6,15-18,21-22H2,1-4H3,(H,36,38)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins b...


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402774
PNG
(CHEMBL2208352)
Show SMILES COc1ccc(cc1C)-c1ccc(CCNC(=O)c2ccc3CC4C(C)C(C)(CCN4CC4CC4)c3c2)cc1 |TLB:31:30:24:21.35.22,36:35:24:30.29.28|
Show InChI InChI=1S/C35H42N2O2/c1-23-19-28(13-14-33(23)39-4)27-9-7-25(8-10-27)15-17-36-34(38)30-12-11-29-21-32-24(2)35(3,31(29)20-30)16-18-37(32)22-26-5-6-26/h7-14,19-20,24,26,32H,5-6,15-18,21-22H2,1-4H3,(H,36,38)
PDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.600n/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Partial agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation countin...


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair