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Patent code US9056836

Compile Data Set for Download or QSAR
Found 11 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
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM162697
PNG
(US9056836, 11 | US9056836, 11/13 | US9056836, 13)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O |r,THB:24:23:22.16.15:9.7.8|
Show InChI InChI=1S/C22H27NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11-12,14,19,24H,1-4,7-10,13H2,(H,25,26)(H,27,28)/b18-12+/t19-,22+/m1/s1
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 33.1 -42.7n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM162698
PNG
(US9056836, 12)
Show SMILES CN(C)C(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O |r,THB:26:25:24.18.17:11.9.10|
Show InChI InChI=1S/C24H32N2O4/c1-25(2)22(28)4-3-9-24-10-11-26(15-16-5-6-16)21(20(24)14-23(29)30)12-17-7-8-18(27)13-19(17)24/h7-8,13-14,16,21,27H,3-6,9-12,15H2,1-2H3,(H,29,30)/b20-14+/t21-,24+/m1/s1
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 42.5 -42.1n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM162696
PNG
(US9056836, 10)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)[C@@H]2CC(O)=O |r,THB:10:9:23:22.16.15|
Show InChI InChI=1S/C22H29NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11,14,18-19,24H,1-4,7-10,12-13H2,(H,25,26)(H,27,28)/t18-,19+,22-/m0/s1
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 64.5 -41.0n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM162697
PNG
(US9056836, 11 | US9056836, 11/13 | US9056836, 13)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O |r,THB:24:23:22.16.15:9.7.8|
Show InChI InChI=1S/C22H27NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11-12,14,19,24H,1-4,7-10,13H2,(H,25,26)(H,27,28)/b18-12+/t19-,22+/m1/s1
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 66.8 -41.0n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM162701
PNG
(US9056836, 22)
Show SMILES COc1ccc2C[C@@H]3[C@H](CO)[C@](CC(N)=O)(CCN3CC3CC3)c2c1 |r,TLB:19:18:8:23.5.6|
Show InChI InChI=1S/C20H28N2O3/c1-25-15-5-4-14-8-18-17(12-23)20(10-19(21)24,16(14)9-15)6-7-22(18)11-13-2-3-13/h4-5,9,13,17-18,23H,2-3,6-8,10-12H2,1H3,(H2,21,24)/t17-,18+,20-/m0/s1
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 79.1 -40.5n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM162700
PNG
(US9056836, 19)
Show SMILES COc1ccc2C[C@@H]3[C@H](CO)[C@](CCO)(CCN3CC3CC3)c2c1 |r,TLB:18:17:8:22.5.6|
Show InChI InChI=1S/C20H29NO3/c1-24-16-5-4-15-10-19-18(13-23)20(7-9-22,17(15)11-16)6-8-21(19)12-14-2-3-14/h4-5,11,14,18-19,22-23H,2-3,6-10,12-13H2,1H3/t18-,19+,20-/m0/s1
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 89.6 -40.2n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM162697
PNG
(US9056836, 11 | US9056836, 11/13 | US9056836, 13)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O |r,THB:24:23:22.16.15:9.7.8|
Show InChI InChI=1S/C22H27NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11-12,14,19,24H,1-4,7-10,13H2,(H,25,26)(H,27,28)/b18-12+/t19-,22+/m1/s1
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 621 -38.4n/an/an/an/an/a7.450



Purdue Pharma L.P.

US Patent


Assay Description
Radioligand dose-displacement binding assays for mu-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg membran...

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM162698
PNG
(US9056836, 12)
Show SMILES CN(C)C(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O |r,THB:26:25:24.18.17:11.9.10|
Show InChI InChI=1S/C24H32N2O4/c1-25(2)22(28)4-3-9-24-10-11-26(15-16-5-6-16)21(20(24)14-23(29)30)12-17-7-8-18(27)13-19(17)24/h7-8,13-14,16,21,27H,3-6,9-12,15H2,1-2H3,(H,29,30)/b20-14+/t21-,24+/m1/s1
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 853 -37.5n/an/an/an/an/a7.450



Purdue Pharma L.P.

US Patent


Assay Description
Radioligand dose-displacement binding assays for mu-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg membran...

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM162696
PNG
(US9056836, 10)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)[C@@H]2CC(O)=O |r,THB:10:9:23:22.16.15|
Show InChI InChI=1S/C22H29NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11,14,18-19,24H,1-4,7-10,12-13H2,(H,25,26)(H,27,28)/t18-,19+,22-/m0/s1
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 977 -37.2n/an/an/an/an/a7.450



Purdue Pharma L.P.

US Patent


Assay Description
Radioligand dose-displacement binding assays for mu-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg membran...

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM162697
PNG
(US9056836, 11 | US9056836, 11/13 | US9056836, 13)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O |r,THB:24:23:22.16.15:9.7.8|
Show InChI InChI=1S/C22H27NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11-12,14,19,24H,1-4,7-10,13H2,(H,25,26)(H,27,28)/b18-12+/t19-,22+/m1/s1
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 1.34E+3 -36.3n/an/an/an/an/a7.450



Purdue Pharma L.P.

US Patent


Assay Description
Radioligand dose-displacement binding assays for mu-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg membran...

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM162697
PNG
(US9056836, 11 | US9056836, 11/13 | US9056836, 13)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O |r,THB:24:23:22.16.15:9.7.8|
Show InChI InChI=1S/C22H27NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11-12,14,19,24H,1-4,7-10,13H2,(H,25,26)(H,27,28)/b18-12+/t19-,22+/m1/s1
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n/an/a 66.8n/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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

US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%