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Patent code US9994571

Compile Data Set for Download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397989
PNG
(US9994571, Compound 13)
Show SMILES Oc1ccc2C(=O)[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C22H25N3O5/c26-13-3-4-14-15(9-13)20-7-8-25(10-12-1-2-12)17(16(14)27)22(20,30)6-5-21(11-20)18(28)23-19(29)24-21/h3-4,9,12,17,26,30H,1-2,5-8,10-11H2,(H2,23,24,28,29)/t17-,20-,21+,22-/m1/s1
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12.2n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397990
PNG
(US9994571, Compound 14)
Show SMILES O[C@H]1[C@H]2N(CC3CC3)CC[C@@]3(C[C@]4(CC[C@@]23O)NC(=O)NC4=O)c2cc(O)ccc12
Show InChI InChI=1S/C22H27N3O5/c26-13-3-4-14-15(9-13)20-7-8-25(10-12-1-2-12)17(16(14)27)22(20,30)6-5-21(11-20)18(28)23-19(29)24-21/h3-4,9,12,16-17,26-27,30H,1-2,5-8,10-11H2,(H2,23,24,28,29)/t16-,17-,20-,21+,22-/m1/s1
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78.1n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397989
PNG
(US9994571, Compound 13)
Show SMILES Oc1ccc2C(=O)[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C22H25N3O5/c26-13-3-4-14-15(9-13)20-7-8-25(10-12-1-2-12)17(16(14)27)22(20,30)6-5-21(11-20)18(28)23-19(29)24-21/h3-4,9,12,17,26,30H,1-2,5-8,10-11H2,(H2,23,24,28,29)/t17-,20-,21+,22-/m1/s1
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472n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397990
PNG
(US9994571, Compound 14)
Show SMILES O[C@H]1[C@H]2N(CC3CC3)CC[C@@]3(C[C@]4(CC[C@@]23O)NC(=O)NC4=O)c2cc(O)ccc12
Show InChI InChI=1S/C22H27N3O5/c26-13-3-4-14-15(9-13)20-7-8-25(10-12-1-2-12)17(16(14)27)22(20,30)6-5-21(11-20)18(28)23-19(29)24-21/h3-4,9,12,16-17,26-27,30H,1-2,5-8,10-11H2,(H2,23,24,28,29)/t16-,17-,20-,21+,22-/m1/s1
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1.02E+3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM394121
PNG
(US9994571, Compound 6)
Show SMILES COc1ccc2C(=O)[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C23H27N3O5/c1-31-14-4-5-15-16(10-14)21-8-9-26(11-13-2-3-13)18(17(15)27)23(21,30)7-6-22(12-21)19(28)24-20(29)25-22/h4-5,10,13,18,30H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t18-,21-,22+,23-/m1/s1
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1.06E+3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397991
PNG
(US9994571, Compound 15)
Show SMILES Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@H](N(CC6CC6)CC[C@]315)C2=O)NC(=O)NC4=O
Show InChI InChI=1S/C22H23N3O6/c26-12-4-3-11-13-15(12)31-17-20(13)7-8-25(9-10-1-2-10)16(14(11)27)22(20,30)6-5-21(17)18(28)23-19(29)24-21/h3-4,10,16-17,26,30H,1-2,5-9H2,(H2,23,24,28,29)/t16-,17-,20+,21+,22-/m1/s1
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2.52E+3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397985
PNG
(US9994571, Compound 10)
Show SMILES COc1ccc2[C@@H](O)[C@@H]3[C@@H]4CC[C@@]5(C[C@]4(CCN3CC3CC3)c2c1)NC(=O)NC5=O
Show InChI InChI=1S/C23H29N3O4/c1-30-14-4-5-15-17(10-14)22-8-9-26(11-13-2-3-13)18(19(15)27)16(22)6-7-23(12-22)20(28)24-21(29)25-23/h4-5,10,13,16,18-19,27H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t16-,18-,19+,22-,23-/m0/s1
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3.58E+3n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397988
PNG
(US9994571, Compound 12)
Show SMILES COc1ccc2[C@@H](O)[C@H]3N(C)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C20H25N3O5/c1-23-8-7-18-10-19(16(25)21-17(26)22-19)5-6-20(18,27)15(23)14(24)12-4-3-11(28-2)9-13(12)18/h3-4,9,14-15,24,27H,5-8,10H2,1-2H3,(H2,21,22,25,26)/t14-,15-,18-,19+,20-/m1/s1
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1.26E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397991
PNG
(US9994571, Compound 15)
Show SMILES Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@H](N(CC6CC6)CC[C@]315)C2=O)NC(=O)NC4=O
Show InChI InChI=1S/C22H23N3O6/c26-12-4-3-11-13-15(12)31-17-20(13)7-8-25(9-10-1-2-10)16(14(11)27)22(20,30)6-5-21(17)18(28)23-19(29)24-21/h3-4,10,16-17,26,30H,1-2,5-9H2,(H2,23,24,28,29)/t16-,17-,20+,21+,22-/m1/s1
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1.54E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397978
PNG
(US9994571, Compound 7)
Show SMILES COc1ccc2[C@@H](O)[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C23H29N3O5/c1-31-14-4-5-15-16(10-14)21-8-9-26(11-13-2-3-13)18(17(15)27)23(21,30)7-6-22(12-21)19(28)24-20(29)25-22/h4-5,10,13,17-18,27,30H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t17-,18-,21-,22+,23-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397980
PNG
(US9994571, Compound 8)
Show SMILES COc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@H](N(CC6CC6)CC[C@]315)C2=O)NC(=O)NC4=O
Show InChI InChI=1S/C23H25N3O6/c1-31-13-5-4-12-14-16(13)32-18-21(14)8-9-26(10-11-2-3-11)17(15(12)27)23(21,30)7-6-22(18)19(28)24-20(29)25-22/h4-5,11,17-18,30H,2-3,6-10H2,1H3,(H2,24,25,28,29)/t17-,18-,21+,22+,23-/m1/s1
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Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397978
PNG
(US9994571, Compound 7)
Show SMILES COc1ccc2[C@@H](O)[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C23H29N3O5/c1-31-14-4-5-15-16(10-14)21-8-9-26(11-13-2-3-13)18(17(15)27)23(21,30)7-6-22(12-21)19(28)24-20(29)25-22/h4-5,10,13,17-18,27,30H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t17-,18-,21-,22+,23-/m1/s1
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Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397988
PNG
(US9994571, Compound 12)
Show SMILES COc1ccc2[C@@H](O)[C@H]3N(C)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C20H25N3O5/c1-23-8-7-18-10-19(16(25)21-17(26)22-19)5-6-20(18,27)15(23)14(24)12-4-3-11(28-2)9-13(12)18/h3-4,9,14-15,24,27H,5-8,10H2,1-2H3,(H2,21,22,25,26)/t14-,15-,18-,19+,20-/m1/s1
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Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397982
PNG
(US9994571, Compound 9)
Show SMILES COc1ccc2[C@@H](O)[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35O)NC(=O)NC1=O
Show InChI InChI=1S/C23H27N3O6/c1-31-13-5-4-12-14-16(13)32-18-21(14)8-9-26(10-11-2-3-11)17(15(12)27)23(21,30)7-6-22(18)19(28)24-20(29)25-22/h4-5,11,15,17-18,27,30H,2-3,6-10H2,1H3,(H2,24,25,28,29)/t15-,17-,18-,21+,22+,23-/m1/s1
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Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397992
PNG
(US9994571, Compound 16)
Show SMILES O[C@H]1[C@H]2N(CC3CC3)CC[C@@]34[C@@H](Oc5c3c1ccc5O)[C@]1(CC[C@@]24O)NC(=O)NC1=O
Show InChI InChI=1S/C22H25N3O6/c26-12-4-3-11-13-15(12)31-17-20(13)7-8-25(9-10-1-2-10)16(14(11)27)22(20,30)6-5-21(17)18(28)23-19(29)24-21/h3-4,10,14,16-17,26-27,30H,1-2,5-9H2,(H2,23,24,28,29)/t14-,16-,17-,20+,21+,22-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397982
PNG
(US9994571, Compound 9)
Show SMILES COc1ccc2[C@@H](O)[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35O)NC(=O)NC1=O
Show InChI InChI=1S/C23H27N3O6/c1-31-13-5-4-12-14-16(13)32-18-21(14)8-9-26(10-11-2-3-11)17(15(12)27)23(21,30)7-6-22(18)19(28)24-20(29)25-22/h4-5,11,15,17-18,27,30H,2-3,6-10H2,1H3,(H2,24,25,28,29)/t15-,17-,18-,21+,22+,23-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397980
PNG
(US9994571, Compound 8)
Show SMILES COc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@H](N(CC6CC6)CC[C@]315)C2=O)NC(=O)NC4=O
Show InChI InChI=1S/C23H25N3O6/c1-31-13-5-4-12-14-16(13)32-18-21(14)8-9-26(10-11-2-3-11)17(15(12)27)23(21,30)7-6-22(18)19(28)24-20(29)25-22/h4-5,11,17-18,30H,2-3,6-10H2,1H3,(H2,24,25,28,29)/t17-,18-,21+,22+,23-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397992
PNG
(US9994571, Compound 16)
Show SMILES O[C@H]1[C@H]2N(CC3CC3)CC[C@@]34[C@@H](Oc5c3c1ccc5O)[C@]1(CC[C@@]24O)NC(=O)NC1=O
Show InChI InChI=1S/C22H25N3O6/c26-12-4-3-11-13-15(12)31-17-20(13)7-8-25(9-10-1-2-10)16(14(11)27)22(20,30)6-5-21(17)18(28)23-19(29)24-21/h3-4,10,14,16-17,26-27,30H,1-2,5-9H2,(H2,23,24,28,29)/t14-,16-,17-,20+,21+,22-/m1/s1
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PC sid
UniChem
US Patent
>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM397986
PNG
(US9994571, Compound 11)
Show SMILES COc1ccc2C(=O)[C@H]3N(C)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C20H23N3O5/c1-23-8-7-18-10-19(16(25)21-17(26)22-19)5-6-20(18,27)15(23)14(24)12-4-3-11(28-2)9-13(12)18/h3-4,9,15,27H,5-8,10H2,1-2H3,(H2,21,22,25,26)/t15-,18-,19+,20-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
κ-Opioid: Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane ...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397986
PNG
(US9994571, Compound 11)
Show SMILES COc1ccc2C(=O)[C@H]3N(C)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C20H23N3O5/c1-23-8-7-18-10-19(16(25)21-17(26)22-19)5-6-20(18,27)15(23)14(24)12-4-3-11(28-2)9-13(12)18/h3-4,9,15,27H,5-8,10H2,1-2H3,(H2,21,22,25,26)/t15-,18-,19+,20-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM394121
PNG
(US9994571, Compound 6)
Show SMILES COc1ccc2C(=O)[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CC[C@@]34O)NC(=O)NC5=O)c2c1
Show InChI InChI=1S/C23H27N3O5/c1-31-14-4-5-15-16(10-14)21-8-9-26(11-13-2-3-13)18(17(15)27)23(21,30)7-6-22(12-21)19(28)24-20(29)25-22/h4-5,10,13,18,30H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t18-,21-,22+,23-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

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


(Homo sapiens (Human))
BDBM397985
PNG
(US9994571, Compound 10)
Show SMILES COc1ccc2[C@@H](O)[C@@H]3[C@@H]4CC[C@@]5(C[C@]4(CCN3CC3CC3)c2c1)NC(=O)NC5=O
Show InChI InChI=1S/C23H29N3O4/c1-30-14-4-5-15-17(10-14)22-8-9-26(11-13-2-3-13)18(19(15)27)16(22)6-7-23(12-22)20(28)24-21(29)25-23/h4-5,10,13,16,18-19,27H,2-3,6-9,11-12H2,1H3,(H2,24,25,28,29)/t16-,18-,19+,22-,23-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

US Patent


Assay Description
μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton...


US Patent US9994571 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%