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BDBM179904 US10231963, Table C.8::US10287250, Compound D.8::US9133125, Table D, Compound 8::US9656961, Example 00172

SMILES: C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O

InChI Key: InChIKey=OWRBBFHZDDJXIW-SLZNUNDYNA-N

Data: 4 KI  4 IC50

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 7 hits for monomerid = 179904   
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))
BDBM179904
PNG
(US10231963, Table C.8 | US10287250, Compound D.8 |...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O
Show InChI InChI=1/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20-/s2
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US Patent
0.0500 -14.0 58n/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))
BDBM179904
PNG
(US10231963, Table C.8 | US10287250, Compound D.8 |...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O
Show InChI InChI=1/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20-/s2
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Article
US Patent
0.0500n/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)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179904
PNG
(US10231963, Table C.8 | US10287250, Compound D.8 |...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O
Show InChI InChI=1/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20-/s2
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US Patent
0.0500n/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 US10287250 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179904
PNG
(US10231963, Table C.8 | US10287250, Compound D.8 |...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O
Show InChI InChI=1/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20-/s2
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US Patent
0.0500n/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 US10231963 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179904
PNG
(US10231963, Table C.8 | US10287250, Compound D.8 |...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O
Show InChI InChI=1/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20-/s2
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US Patent
n/an/a 58n/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 US10287250 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179904
PNG
(US10231963, Table C.8 | US10287250, Compound D.8 |...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O
Show InChI InChI=1/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20-/s2
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US Patent
n/an/a 58n/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 US10231963 (2019)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM179904
PNG
(US10231963, Table C.8 | US10287250, Compound D.8 |...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@H]1CCCO1)C(N)=O
Show InChI InChI=1/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20-/s2
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Article
US Patent
n/an/a 58n/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)


Article DOI: 10.1021/jm050458h
BindingDB Entry DOI: 10.7270/Q2PR7Z13
More data for this
Ligand-Target Pair