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Compile Data Set for Download or QSAR

Found 7 hits of ph data with Target = 'Kappa-type opioid receptor'   
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))
BDBM50199896
PNG
(3-((2R,3R,7S,9-alpha-S)-2,3-dimethyl-7-phenyl-octa...)
Show SMILES C[C@H]1CN2C[C@@H](CC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C23H29NO/c1-17-15-24-16-19(18-7-4-3-5-8-18)11-12-21(24)14-23(17,2)20-9-6-10-22(25)13-20/h3-10,13,17,19,21,25H,11-12,14-16H2,1-2H3/t17-,19+,21-,23+/m0/s1
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8.90 -46.0n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50199912
PNG
(3-((3S,7R,8R,9alphaR)-2,7,8-trimethyl-3-phenyl-oct...)
Show SMILES C[C@H]1CN2C[C@@H](N(C)C[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-17-14-25-16-22(18-8-5-4-6-9-18)24(3)15-20(25)13-23(17,2)19-10-7-11-21(26)12-19/h4-12,17,20,22,26H,13-16H2,1-3H3/t17-,20+,22+,23+/m0/s1
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12 -45.2n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50199943
PNG
(3-((3S,7R,8R,9alphaR)-7,8-dimethyl-3-phenyl-octahy...)
Show SMILES C[C@H]1CN2C[C@@H](NC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-16-14-24-15-21(17-7-4-3-5-8-17)23-13-19(24)12-22(16,2)18-9-6-10-20(25)11-18/h3-11,16,19,21,23,25H,12-15H2,1-2H3/t16-,19+,21+,22+/m0/s1
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18 -44.2n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50199914
PNG
(3-((7R,8R,9alphaR)-2-benzyl-7,8-dimethyl-octahydro...)
Show SMILES C[C@H]1CN2CCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C23H30N2O/c1-18-15-25-12-11-24(16-19-7-4-3-5-8-19)17-21(25)14-23(18,2)20-9-6-10-22(26)13-20/h3-10,13,18,21,26H,11-12,14-17H2,1-2H3/t18-,21+,23+/m0/s1
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44 -42.0n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50199907
PNG
(3-((3S,7R,8R,9alphaR)-3-benzyl-7,8-dimethyl-octahy...)
Show SMILES C[C@H]1CN2C[C@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C23H30N2O/c1-17-15-25-16-20(11-18-7-4-3-5-8-18)24-14-21(25)13-23(17,2)19-9-6-10-22(26)12-19/h3-10,12,17,20-21,24,26H,11,13-16H2,1-2H3/t17-,20-,21+,23+/m0/s1
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85 -40.4n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50199934
PNG
(3-((7R,8R,9alphaR)-7,8-dimethyl-2-phenethyl-octahy...)
Show SMILES C[C@H]1CN2CCN(CCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C24H32N2O/c1-19-17-26-14-13-25(12-11-20-7-4-3-5-8-20)18-22(26)16-24(19,2)21-9-6-10-23(27)15-21/h3-10,15,19,22,27H,11-14,16-18H2,1-2H3/t19-,22+,24+/m0/s1
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112 -39.7n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50199913
PNG
(((7R,8R,9alphaR)-8-(3-hydroxyphenyl)-7,8-dimethyl-...)
Show SMILES C[C@H]1CN2CCN(C[C@H]2C[C@@]1(C)c1cccc(O)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C23H28N2O2/c1-17-15-24-11-12-25(22(27)18-7-4-3-5-8-18)16-20(24)14-23(17,2)19-9-6-10-21(26)13-19/h3-10,13,17,20,26H,11-12,14-16H2,1-2H3/t17-,20+,23+/m0/s1
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190 -38.4n/an/an/an/an/a7.825



Adolor Corporation

US Patent


Assay Description
The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).


US Patent US8580788 (2013)


BindingDB Entry DOI: 10.7270/Q2N29VKK
More data for this
Ligand-Target Pair