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Patent code US8492564

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))		BDBM50266418
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-((...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(O)c1ccco1 |r|
Show InChI InChI=1S/C24H30O9/c1-12(25)32-16-10-14(21(28)30-4)23(2)8-7-13-22(29)33-17(18(26)15-6-5-9-31-15)11-24(13,3)20(23)19(16)27/h5-6,9,13-14,16-18,20,26H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,18?,20-,23-,24-/m0/s1
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 20n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50266390
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1cccs1 |r|
Show InChI InChI=1S/C24H28O8S/c1-12(25)31-15-10-14(21(28)30-4)23(2)8-7-13-22(29)32-16(18(26)17-6-5-9-33-17)11-24(13,3)20(23)19(15)27/h5-6,9,13-16,20H,7-8,10-11H2,1-4H3/t13-,14-,15-,16-,20-,23-,24-/m0/s1
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 38n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM98547
PNG
(US8492564, 6)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1C(=O)O[C@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14?,15-,16-,17+,19-,22-,23-/m0/s1
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 41n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM98546
PNG
(US8492564, 7)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)C(O)=O |r|
Show InChI InChI=1S/C20H26O9/c1-9(21)28-12-7-11(17(25)27-4)19(2)6-5-10-18(26)29-13(16(23)24)8-20(10,3)15(19)14(12)22/h10-13,15H,5-8H2,1-4H3,(H,23,24)/t10?,11-,12-,13-,15-,19-,20-/m0/s1
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 55n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50266417
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1cnccn1 |r|
Show InChI InChI=1S/C24H28N2O8/c1-12(27)33-16-9-14(21(30)32-4)23(2)6-5-13-22(31)34-17(10-24(13,3)20(23)19(16)29)18(28)15-11-25-7-8-26-15/h7-8,11,13-14,16-17,20H,5-6,9-10H2,1-4H3/t13-,14-,16-,17-,20-,23-,24-/m0/s1
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 83n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50266445
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-2-isopropyl 7-methyl ...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)OC(C)C |r|
Show InChI InChI=1S/C23H32O9/c1-11(2)30-21(28)16-10-23(5)13(20(27)32-16)7-8-22(4)14(19(26)29-6)9-15(31-12(3)24)17(25)18(22)23/h11,13-16,18H,7-10H2,1-6H3/t13-,14-,15-,16-,18-,22-,23-/m0/s1
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 109n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50266419
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-dimethyl 9-acetoxy-6a...)
Show SMILES COC(=O)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1 |r|
Show InChI InChI=1S/C21H28O9/c1-10(22)29-13-8-12(17(24)27-4)20(2)7-6-11-18(25)30-14(19(26)28-5)9-21(11,3)16(20)15(13)23/h11-14,16H,6-9H2,1-5H3/t11-,12-,13-,14-,16-,20-,21-/m0/s1
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 154n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50266420
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-2-ethyl 7-methyl 9-ac...)
Show SMILES CCOC(=O)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1 |r|
Show InChI InChI=1S/C22H30O9/c1-6-29-20(27)15-10-22(4)12(19(26)31-15)7-8-21(3)13(18(25)28-5)9-14(30-11(2)23)16(24)17(21)22/h12-15,17H,6-10H2,1-5H3/t12-,13-,14-,15-,17-,21-,22-/m0/s1
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 196n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50266388
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(e...)
Show SMILES CCOC[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1 |r|
Show InChI InChI=1S/C22H32O8/c1-6-28-11-13-10-22(4)14(20(26)30-13)7-8-21(3)15(19(25)27-5)9-16(29-12(2)23)17(24)18(21)22/h13-16,18H,6-11H2,1-5H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1
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 497n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50266387
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(m...)
Show SMILES COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1 |r|
Show InChI InChI=1S/C21H30O8/c1-11(22)28-15-8-14(18(24)27-5)20(2)7-6-13-19(25)29-12(10-26-4)9-21(13,3)17(20)16(15)23/h12-15,17H,6-10H2,1-5H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1
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 498n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50266389
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(a...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](COC(C)=O)C[C@]21C |r|
Show InChI InChI=1S/C22H30O9/c1-11(23)29-10-13-9-22(4)14(20(27)31-13)6-7-21(3)15(19(26)28-5)8-16(30-12(2)24)17(25)18(21)22/h13-16,18H,6-10H2,1-5H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1
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 555n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...

US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%