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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Mu-type opioid receptor' and Ligand = 'BDBM50045775'   
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))
BDBM50045775
PNG
((3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-di...)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
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Article
PubMed
0.0430n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 5349-52 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.008
BindingDB Entry DOI: 10.7270/Q2668CX7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50045775
PNG
((3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-di...)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
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KEGG
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PC sid
UniChem

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Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human mu opioid receptor expressed in CHO cells


J Med Chem 57: 7367-81 (2014)


Article DOI: 10.1021/jm5008177
BindingDB Entry DOI: 10.7270/Q21R6S5J
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50045775
PNG
((3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-di...)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
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Article
PubMed
0.150n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 17: 5349-52 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.008
BindingDB Entry DOI: 10.7270/Q2668CX7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50045775
PNG
((3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-di...)
Show SMILES C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
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KEGG
PC cid
PC sid
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Article
PubMed
0.150n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 6841-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.025
BindingDB Entry DOI: 10.7270/Q2125TGQ
More data for this
Ligand-Target Pair