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BDBM50370595 OXYCODONE::Oxycontin::US9233167, Oxycodone

SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O

InChI Key: InChIKey=BRUQQQPBMZOVGD-XFKAJCMBSA-N

Data: 7 KI  1 IC50  6 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 14 hits for monomerid = 50370595   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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43.6n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor of rat brain membranes


J Med Chem 48: 5052-5 (2005)


Article DOI: 10.1021/jm0580205
BindingDB Entry DOI: 10.7270/Q2P26ZW1
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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US Patent
133 -9.37n/an/an/an/an/an/a25



Nektar Therapeutics

US Patent


Assay Description
Briefly, serial dilutions of the test compounds were placed in a 96-well plate to which were added SPA beads, membrane and radioligand. The assay con...


US Patent US9233167 (2016)


BindingDB Entry DOI: 10.7270/Q25T3J97
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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1.09E+3n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H[Ile5,6]-deltorphin II from delta opioid receptor of rat brain membranes


J Med Chem 48: 5052-5 (2005)


Article DOI: 10.1021/jm0580205
BindingDB Entry DOI: 10.7270/Q2P26ZW1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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2.66E+3n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from kappa opioid receptor of rat brain membranes


J Med Chem 48: 5052-5 (2005)


Article DOI: 10.1021/jm0580205
BindingDB Entry DOI: 10.7270/Q2P26ZW1
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Innsbruck and Center for Molecular Biosciences Innsbruck-CMBI

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane


Bioorg Med Chem 18: 5071-80 (2010)


Article DOI: 10.1016/j.bmc.2010.05.071
BindingDB Entry DOI: 10.7270/Q2XP75XQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Innsbruck and Center for Molecular Biosciences Innsbruck-CMBI

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane


Bioorg Med Chem 18: 5071-80 (2010)


Article DOI: 10.1016/j.bmc.2010.05.071
BindingDB Entry DOI: 10.7270/Q2XP75XQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Innsbruck and Center for Molecular Biosciences Innsbruck-CMBI

Curated by ChEMBL


Assay Description
Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane


Bioorg Med Chem 18: 5071-80 (2010)


Article DOI: 10.1016/j.bmc.2010.05.071
BindingDB Entry DOI: 10.7270/Q2XP75XQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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n/an/an/an/a 1.60E+4n/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Agonist activity at mouse KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay


Bioorg Med Chem Lett 23: 4870-4 (2013)


BindingDB Entry DOI: 10.7270/Q2XD14NP
More data for this
Ligand-Target Pair
Opioid receptors; mu and delta


(MOUSE)
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay


Bioorg Med Chem Lett 23: 4870-4 (2013)


BindingDB Entry DOI: 10.7270/Q2XD14NP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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n/an/an/an/a 1.60E+4n/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Agonist activity at human KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay


Bioorg Med Chem Lett 23: 4870-4 (2013)


BindingDB Entry DOI: 10.7270/Q2XD14NP
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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n/an/an/an/a 4.00E+3n/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay


Bioorg Med Chem Lett 23: 4870-4 (2013)


BindingDB Entry DOI: 10.7270/Q2XD14NP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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n/an/an/an/a 500n/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Agonist activity at human MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay


Bioorg Med Chem Lett 23: 4870-4 (2013)


BindingDB Entry DOI: 10.7270/Q2XD14NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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n/an/a 7.62E+4n/an/an/an/an/an/a



University of Innsbruck and Center for Molecular Biosciences Innsbruck-CMBI

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 18: 5071-80 (2010)


Article DOI: 10.1016/j.bmc.2010.05.071
BindingDB Entry DOI: 10.7270/Q2XP75XQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50370595
PNG
(OXYCODONE | Oxycontin | US9233167, Oxycodone)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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US Patent
n/an/an/an/a 478n/an/an/a25



Nektar Therapeutics

US Patent


Assay Description
Briefly, suspensions of cells expressing either the mu, kappa or delta opioid receptors were prepared in buffer containing 0.5 mM isobutyl-methyl xan...


US Patent US9233167 (2016)


BindingDB Entry DOI: 10.7270/Q25T3J97
More data for this
Ligand-Target Pair