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Patent code US8957084

Compile Data Set for Download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM147191
PNG
(US8957084, 4)
Show SMILES COc1ccc2C[C@@H]3C4C5CC5C(=C)CC4(CCN3CC3CC3)c2c1 |r,TLB:19:18:6.5.23:8|
Show InChI InChI=1S/C23H29NO/c1-14-12-23-7-8-24(13-15-3-4-15)21(22(23)19-11-18(14)19)9-16-5-6-17(25-2)10-20(16)23/h5-6,10,15,18-19,21-22H,1,3-4,7-9,11-13H2,2H3/t18?,19?,21-,22?,23?/m1/s1
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US Patent
2.19 -11.8n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM147190
PNG
(US8957084, 3)
Show SMILES COc1ccc2C[C@@H]3C4C5CC5C(CC4(CCN3CC3CC3)c2c1)OCC=C |r,TLB:18:17:6.5.22:8|
Show InChI InChI=1S/C25H33NO2/c1-3-10-28-23-14-25-8-9-26(15-16-4-5-16)22(24(25)20-13-19(20)23)11-17-6-7-18(27-2)12-21(17)25/h3,6-7,12,16,19-20,22-24H,1,4-5,8-11,13-15H2,2H3/t19?,20?,22-,23?,24?,25?/m1/s1
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US Patent
3.04 -11.6n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM147188
PNG
(US8957084, 1)
Show SMILES COc1ccc2C[C@@H]3C4C5CC5C(=O)C[C@]4(CCN3CC3CC3)c2c1 |r,w:9.8,TEB:9:8:6.5.23:16.18.17|
Show InChI InChI=1S/C22H27NO2/c1-25-15-5-4-14-8-19-21-17-10-16(17)20(24)11-22(21,18(14)9-15)6-7-23(19)12-13-2-3-13/h4-5,9,13,16-17,19,21H,2-3,6-8,10-12H2,1H3/t16?,17?,19-,21?,22-/m1/s1
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US Patent
8.87 -11.0n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM147189
PNG
(US8957084, 2)
Show SMILES COc1ccc2C[C@@H]3C4C5CC5C(O)C[C@]4(CCN3CC3CC3)c2c1 |r,w:9.8,TEB:9:8:6.5.23:16.18.17|
Show InChI InChI=1S/C22H29NO2/c1-25-15-5-4-14-8-19-21-17-10-16(17)20(24)11-22(21,18(14)9-15)6-7-23(19)12-13-2-3-13/h4-5,9,13,16-17,19-21,24H,2-3,6-8,10-12H2,1H3/t16?,17?,19-,20?,21?,22-/m1/s1
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US Patent
23.3 -10.4n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM147190
PNG
(US8957084, 3)
Show SMILES COc1ccc2C[C@@H]3C4C5CC5C(CC4(CCN3CC3CC3)c2c1)OCC=C |r,TLB:18:17:6.5.22:8|
Show InChI InChI=1S/C25H33NO2/c1-3-10-28-23-14-25-8-9-26(15-16-4-5-16)22(24(25)20-13-19(20)23)11-17-6-7-18(27-2)12-21(17)25/h3,6-7,12,16,19-20,22-24H,1,4-5,8-11,13-15H2,2H3/t19?,20?,22-,23?,24?,25?/m1/s1
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US Patent
30 -11.1n/an/an/an/an/a7.450



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM147188
PNG
(US8957084, 1)
Show SMILES COc1ccc2C[C@@H]3C4C5CC5C(=O)C[C@]4(CCN3CC3CC3)c2c1 |r,w:9.8,TEB:9:8:6.5.23:16.18.17|
Show InChI InChI=1S/C22H27NO2/c1-25-15-5-4-14-8-19-21-17-10-16(17)20(24)11-22(21,18(14)9-15)6-7-23(19)12-13-2-3-13/h4-5,9,13,16-17,19,21H,2-3,6-8,10-12H2,1H3/t16?,17?,19-,21?,22-/m1/s1
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US Patent
112 -10.3n/an/an/an/an/a7.450



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM147192
PNG
(US8957084, 5)
Show SMILES COc1ccc2C[C@@H]3[C@@H]4[C@H]5C6CCC(CC6)[C@H]5C(=O)C[C@]4(CCN3CC3CC3)c2c1 |r,wU:16.18,9.17,7.26,wD:20.32,8.22,TLB:24:23:6.5.28:8,(-5.77,-5.44,;-4.23,-5.44,;-3.46,-4.1,;-4.23,-2.77,;-3.46,-1.44,;-1.92,-1.44,;-1.15,-.1,;.39,-.1,;1.16,-1.44,;2.7,-1.44,;3.47,-.1,;5.01,-.1,;5.77,-1.44,;5.01,-2.77,;5.01,-1.71,;4.56,-.63,;3.47,-2.77,;2.7,-4.1,;3.47,-5.44,;1.16,-4.1,;.39,-2.77,;-.38,-1.44,;-.38,1.23,;1.16,1.23,;1.93,2.56,;1.16,3.9,;1.16,5.44,;-.18,4.67,;-1.15,-2.77,;-1.92,-4.1,)|
Show InChI InChI=1S/C27H35NO2/c1-30-20-9-8-19-12-22-26-25-18-6-4-17(5-7-18)24(25)23(29)14-27(26,21(19)13-20)10-11-28(22)15-16-2-3-16/h8-9,13,16-18,22,24-26H,2-7,10-12,14-15H2,1H3/t17?,18?,22-,24+,25+,26-,27-/m1/s1
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US Patent
126 -9.41n/an/an/an/an/a7.425



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM147191
PNG
(US8957084, 4)
Show SMILES COc1ccc2C[C@@H]3C4C5CC5C(=C)CC4(CCN3CC3CC3)c2c1 |r,TLB:19:18:6.5.23:8|
Show InChI InChI=1S/C23H29NO/c1-14-12-23-7-8-24(13-15-3-4-15)21(22(23)19-11-18(14)19)9-16-5-6-17(25-2)10-20(16)23/h5-6,10,15,18-19,21-22H,1,3-4,7-9,11-13H2,2H3/t18?,19?,21-,22?,23?/m1/s1
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US Patent
142 -10.1n/an/an/an/an/a7.450



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM147192
PNG
(US8957084, 5)
Show SMILES COc1ccc2C[C@@H]3[C@@H]4[C@H]5C6CCC(CC6)[C@H]5C(=O)C[C@]4(CCN3CC3CC3)c2c1 |r,wU:16.18,9.17,7.26,wD:20.32,8.22,TLB:24:23:6.5.28:8,(-5.77,-5.44,;-4.23,-5.44,;-3.46,-4.1,;-4.23,-2.77,;-3.46,-1.44,;-1.92,-1.44,;-1.15,-.1,;.39,-.1,;1.16,-1.44,;2.7,-1.44,;3.47,-.1,;5.01,-.1,;5.77,-1.44,;5.01,-2.77,;5.01,-1.71,;4.56,-.63,;3.47,-2.77,;2.7,-4.1,;3.47,-5.44,;1.16,-4.1,;.39,-2.77,;-.38,-1.44,;-.38,1.23,;1.16,1.23,;1.93,2.56,;1.16,3.9,;1.16,5.44,;-.18,4.67,;-1.15,-2.77,;-1.92,-4.1,)|
Show InChI InChI=1S/C27H35NO2/c1-30-20-9-8-19-12-22-26-25-18-6-4-17(5-7-18)24(25)23(29)14-27(26,21(19)13-20)10-11-28(22)15-16-2-3-16/h8-9,13,16-18,22,24-26H,2-7,10-12,14-15H2,1H3/t17?,18?,22-,24+,25+,26-,27-/m1/s1
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US Patent
242 -9.78n/an/an/an/an/a7.450



Purdue Pharma L.P.

US Patent


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


US Patent US8957084 (2015)


BindingDB Entry DOI: 10.7270/Q21Z433P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%