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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Mu-type opioid receptor' and Ligand = 'BDBM50474150'   
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))
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor (unknown origin)


J Med Chem 56: 4840-8 (2013)


Article DOI: 10.1021/jm400143z
BindingDB Entry DOI: 10.7270/Q2FT8PZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(GUINEA PIG)
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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0.0871n/an/an/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand


J Med Chem 45: 1949-56 (2002)


Article DOI: 10.1021/jm010576e
BindingDB Entry DOI: 10.7270/Q2WS8X0T
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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0.75n/an/an/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-IBNtxA from mouse mu opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins


J Med Chem 59: 8381-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00748
BindingDB Entry DOI: 10.7270/Q27H1P2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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n/an/a 0.282n/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Inhibition of mu opioid receptor (unknown origin) in presence of DPDPE by [35S]-GTPgammaS binding assay


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111701
BindingDB Entry DOI: 10.7270/Q2668HN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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n/an/a 6.60n/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Inhibition of mu opioid receptor (unknown origin) in presence of DAMGO by [35S]-GTPgammaS binding assay


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111701
BindingDB Entry DOI: 10.7270/Q2668HN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of DAMGO-induced beta-arrestin-2 recruitment at mu opioid receptor-1 (unknown origin) expressed in CHO cells preincubated for 30 mins foll...


J Med Chem 59: 8381-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00748
BindingDB Entry DOI: 10.7270/Q27H1P2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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n/an/an/an/a 1.70n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Inhibition of mu opioid receptor (unknown origin) in presence of DPDPE by [35S]-GTPgammaS binding assay


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111701
BindingDB Entry DOI: 10.7270/Q2668HN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(MOUSE)
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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n/an/an/an/a 1.70n/an/an/an/a



Memorial Sloan Kettering Cancer Center

Curated by ChEMBL


Assay Description
Agonist activity at mouse mu opioid receptor-1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding incubated for 60 mins by scintillat...


J Med Chem 59: 8381-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00748
BindingDB Entry DOI: 10.7270/Q27H1P2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50474150
PNG
(CHEMBL58362)
Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
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n/an/an/an/a 1.70n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Inhibition of mu opioid receptor (unknown origin) in presence of DAMGO by [35S]-GTPgammaS binding assay


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111701
BindingDB Entry DOI: 10.7270/Q2668HN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)