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Compile Data Set for Download or QSAR

Found 7 hits of ec50 for monomerid = 50278335   
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))
BDBM50278335
PNG
((1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/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/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17+,21+,22+/m0/s1
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US Patent
n/an/an/an/a 2.80n/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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278335
PNG
((1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/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/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17+,21+,22+/m0/s1
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US Patent
n/an/an/an/a 2.80n/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))
BDBM50278335
PNG
((1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/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/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17+,21+,22+/m0/s1
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US Patent
n/an/an/an/a 2.80n/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))
BDBM50278335
PNG
((1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/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/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17+,21+,22+/m0/s1
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US Patent
n/an/an/an/a 2.80n/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))
BDBM50278335
PNG
((1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/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/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17+,21+,22+/m0/s1
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n/an/an/an/a 2.80n/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))
BDBM50278335
PNG
((1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/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/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17+,21+,22+/m0/s1
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Article
PubMed
n/an/an/an/a 3.10n/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278335
PNG
((1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/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/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17+,21+,22+/m0/s1
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Article
PubMed
n/an/an/an/a 3.90n/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair