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BDBM179892 US9133125, Table C, Compound 10::US9133125, Table C, Compound 11::US9656961, Example 00161

SMILES: C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N

InChI Key: InChIKey=RCBJWIIGHMFUGM-YMTHHADHNA-N

Data: 4 KI  4 IC50  4 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 179892   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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2.30 -11.8 170n/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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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2.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company





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


Article DOI: 10.1016/j.bmcl.2007.05.031
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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2.30n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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3 -11.6 170n/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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company





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


Article DOI: 10.1016/j.bmcl.2007.05.031
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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3n/an/an/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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n/an/a 170n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
PDB

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Article
n/an/an/an/a 41n/an/an/an/a



Bristol-Myers Squibb Company





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


Article DOI: 10.1016/j.bmcl.2007.05.031
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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n/an/an/an/a 41n/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
PDB

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n/an/a 170n/an/an/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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n/an/an/an/a 41n/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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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n/an/an/an/a 62n/an/an/an/a



Bristol-Myers Squibb Company





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


Article DOI: 10.1016/j.bmcl.2007.05.031
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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n/an/a 170n/an/an/an/an/an/a



Bristol-Myers Squibb Company





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


Article DOI: 10.1016/j.bmcl.2007.05.031
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
PDB

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n/an/an/an/a 62n/an/an/an/a



ALKERMES PHARMA IRELAND LIMITED

US Patent




US Patent US9656961 (2017)


BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
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n/an/an/an/a 62n/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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179892
PNG
(US10287250, Compound C.11 | US9133125, Table C, Co...)
Show SMILES C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)C(N)=O)[C@@H]2N |r|
Show InChI InChI=1/C17H24N2O/c1-17-8-4-2-3-5-12(15(17)18)9-11-6-7-13(16(19)20)10-14(11)17/h6-7,10,12,15H,2-5,8-9,18H2,1H3,(H2,19,20)/t12-,15-,17+/s2
PDB

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n/an/a 170n/an/an/an/an/an/a



Bristol-Myers Squibb Company





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


Article DOI: 10.1016/j.bmcl.2007.05.031
More data for this
Ligand-Target Pair