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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Mu-type opioid receptor' and Ligand = 'BDBM50165048'   
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))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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 0.0970n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q2125W08
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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PubMed
 0.130n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand

Bioorg Med Chem Lett 15: 2107-10 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.032
BindingDB Entry DOI: 10.7270/Q2C24X63
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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 0.160 -55.9 2.20n/an/an/an/a7.525



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal o...

US Patent US9133125 (2015)


BindingDB Entry DOI: 10.7270/Q2736PPB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari



Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...

J Med Chem 50: 4214-21 (2007)


BindingDB Entry DOI: 10.7270/Q2W66P26
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

US Patent US10752592 (2020)


BindingDB Entry DOI: 10.7270/Q23R0WX0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q2125W08
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a


TBA

Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CJ8JBP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

US Patent US10736890 (2020)


BindingDB Entry DOI: 10.7270/Q2F47S5F
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...

US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q2125W08
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Universita degli Studi di Bari



Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...

J Med Chem 50: 4214-21 (2007)


BindingDB Entry DOI: 10.7270/Q2W66P26
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q2125W08
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a


TBA

Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CJ8JBP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...

US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

US Patent US10736890 (2020)


BindingDB Entry DOI: 10.7270/Q2F47S5F
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

US Patent US10752592 (2020)


BindingDB Entry DOI: 10.7270/Q23R0WX0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Jour...

US Patent US10752592 (2020)


BindingDB Entry DOI: 10.7270/Q23R0WX0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



Universita degli Studi di Bari



Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...

J Med Chem 50: 4214-21 (2007)


BindingDB Entry DOI: 10.7270/Q2W66P26
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The EC50 and Imax for μ opioid receptors was determined using a [35S]GTPγS binding assay. This assay measures the functional properties of ...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q2125W08
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/an/an/a 0.390n/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The EC50 and Imax for μ opioid receptors was determined using a [35S]GTPγS binding assay. This assay measures the functional properties of ...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q2125W08
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of ...

US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50165048
PNG
(17-cyclobutylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C22H28N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,17,26,28H,1-3,6-12H2,(H2,23,27)/t17-,21-,22-/m1/s1
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n/an/an/an/a 1n/an/a7.4n/a



ALKERMES PHARMA IRELAND LIMITED

US Patent


Assay Description
The EC50 and Imax for μ opioid receptors was determined using a [I35S]GTPγS binding assay. This assay measures the functional properties of a compo...

US Patent US9133125 (2015)


BindingDB Entry DOI: 10.7270/Q2736PPB
More data for this
Ligand-Target Pair