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Compile Data Set for Download or QSAR

Found 1889 hits with Last Name = 'dehaven' and Initial = 'rn'   
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))
BDBM50007344
PNG
((S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against human Opioid receptor kappa using [3H]-diprenorphine as radio ligand


Bioorg Med Chem Lett 15: 2647-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.020
BindingDB Entry DOI: 10.7270/Q2PR7VH4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50007377
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyr...)
Show SMILES CN(C(CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3
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0.0400n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
BindingDB Entry DOI: 10.7270/Q27D2TMP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50007344
PNG
((S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
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0.0430n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
BindingDB Entry DOI: 10.7270/Q2QF8SDJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50007344
PNG
((S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
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0.0440n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50007344
PNG
((S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
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0.0540n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093965
PNG
(CHEMBL86324 | N-Methyl-N-((S)-1-phenyl-2-pyrrolidi...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-17-9-11-19(12-10-17)22(23,24)25)20(16-27-13-5-6-14-27)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m1/s1
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0.0580n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor


Bioorg Med Chem Lett 15: 1091-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093965
PNG
(CHEMBL86324 | N-Methyl-N-((S)-1-phenyl-2-pyrrolidi...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-17-9-11-19(12-10-17)22(23,24)25)20(16-27-13-5-6-14-27)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m1/s1
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0.0580n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090002
PNG
(CHEMBL411003 | Dynorphin A (1-11)-NH2H-Tyr-Gly-Gly...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C63H104N22O12/c1-5-37(4)51(59(96)82-45(20-13-29-75-63(71)72)60(97)85-30-14-21-48(85)58(95)79-42(52(66)89)17-9-10-26-64)84-55(92)44(19-12-28-74-62(69)70)80-54(91)43(18-11-27-73-61(67)68)81-56(93)46(31-36(2)3)83-57(94)47(33-38-15-7-6-8-16-38)78-50(88)35-76-49(87)34-77-53(90)41(65)32-39-22-24-40(86)25-23-39/h6-8,15-16,22-25,36-37,41-48,51,86H,5,9-14,17-21,26-35,64-65H2,1-4H3,(H2,66,89)(H,76,87)(H,77,90)(H,78,88)(H,79,95)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t37-,41-,42-,43-,44-,45-,46-,47-,48+,51-/m0/s1
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0.0590n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.


J Med Chem 46: 2104-9 (2003)


Article DOI: 10.1021/jm020125+
BindingDB Entry DOI: 10.7270/Q2NZ88CF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093964
PNG
(CHEMBL313484 | N-Methyl-N-((S)-1-phenyl-2-pyrrolid...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-17-8-7-11-19(14-17)22(23,24)25)20(16-27-12-5-6-13-27)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1
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0.0640n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093969
PNG
(CHEMBL82919 | N-Methyl-2-(3-nitro-phenyl)-N-((S)-1...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H25N3O3/c1-22(21(25)15-17-8-7-11-19(14-17)24(26)27)20(16-23-12-5-6-13-23)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1
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0.0650n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090002
PNG
(CHEMBL411003 | Dynorphin A (1-11)-NH2H-Tyr-Gly-Gly...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C63H104N22O12/c1-5-37(4)51(59(96)82-45(20-13-29-75-63(71)72)60(97)85-30-14-21-48(85)58(95)79-42(52(66)89)17-9-10-26-64)84-55(92)44(19-12-28-74-62(69)70)80-54(91)43(18-11-27-73-61(67)68)81-56(93)46(31-36(2)3)83-57(94)47(33-38-15-7-6-8-16-38)78-50(88)35-76-49(87)34-77-53(90)41(65)32-39-22-24-40(86)25-23-39/h6-8,15-16,22-25,36-37,41-48,51,86H,5,9-14,17-21,26-35,64-65H2,1-4H3,(H2,66,89)(H,76,87)(H,77,90)(H,78,88)(H,79,95)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t37-,41-,42-,43-,44-,45-,46-,47-,48+,51-/m0/s1
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0.0740n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Opioid receptor kappa 1 in CHO cell membranes.


J Med Chem 43: 2698-702 (2000)


BindingDB Entry DOI: 10.7270/Q25D8SJ1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093958
PNG
(2-(2-Amino-3,4-dichloro-phenyl)-N-methyl-N-((S)-1-...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1N
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(19(27)13-16-9-10-17(22)20(23)21(16)24)18(14-26-11-5-6-12-26)15-7-3-2-4-8-15/h2-4,7-10,18H,5-6,11-14,24H2,1H3/t18-/m1/s1
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0.0860n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093966
PNG
(2-(3,4-Dichloro-2-nitro-phenyl)-N-methyl-N-((S)-1-...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1[N+]([O-])=O
Show InChI InChI=1S/C21H23Cl2N3O3/c1-24(18(14-25-11-5-6-12-25)15-7-3-2-4-8-15)19(27)13-16-9-10-17(22)20(23)21(16)26(28)29/h2-4,7-10,18H,5-6,11-14H2,1H3/t18-/m1/s1
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0.0910n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093970
PNG
(2-(3,4-Dichloro-2-dimethanesulfonylamino-phenyl)-N...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1N(S(C)(=O)=O)S(C)(=O)=O
Show InChI InChI=1S/C23H29Cl2N3O5S2/c1-26(20(16-27-13-7-8-14-27)17-9-5-4-6-10-17)21(29)15-18-11-12-19(24)22(25)23(18)28(34(2,30)31)35(3,32)33/h4-6,9-12,20H,7-8,13-16H2,1-3H3/t20-/m1/s1
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0.0960n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50176375
PNG
(2-(3,4-dichlorophenylamino)-N-((S)-2-((S)-3-hydrox...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O2/c1-25(21(28)12-24-16-7-8-18(22)19(23)11-16)20(15-5-3-2-4-6-15)14-26-10-9-17(27)13-26/h2-8,11,17,20,24,27H,9-10,12-14H2,1H3/t17-,20+/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 16: 645-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093962
PNG
(CHEMBL87306 | N-Methyl-N-((S)-1-phenyl-2-pyrrolidi...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-18-11-5-6-12-19(18)22(23,24)25)20(16-27-13-7-8-14-27)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090003
PNG
(CHEMBL405190 | Tyr-Gly-[D-Ala]-Phe-Leu-Arg-Arg-Ile...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C64H106N22O12/c1-6-37(4)51(60(97)82-46(21-14-30-76-64(72)73)61(98)86-31-15-22-49(86)59(96)79-43(52(67)89)18-10-11-27-65)85-56(93)45(20-13-29-75-63(70)71)80-55(92)44(19-12-28-74-62(68)69)81-57(94)47(32-36(2)3)84-58(95)48(34-39-16-8-7-9-17-39)83-53(90)38(5)78-50(88)35-77-54(91)42(66)33-40-23-25-41(87)26-24-40/h7-9,16-17,23-26,36-38,42-49,51,87H,6,10-15,18-22,27-35,65-66H2,1-5H3,(H2,67,89)(H,77,91)(H,78,88)(H,79,96)(H,80,92)(H,81,94)(H,82,97)(H,83,90)(H,84,95)(H,85,93)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t37-,38+,42-,43-,44-,45-,46-,47-,48-,49+,51-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Human Opioid receptor kappa 1 mediated stimulation of [35S]- GTPgammaS binding in CHO cells (Agonist potency).


J Med Chem 43: 2698-702 (2000)


BindingDB Entry DOI: 10.7270/Q25D8SJ1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50176369
PNG
(CHEMBL201884 | N-((S)-2-((S)-3-hydroxypyrrolidin-1...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1ccccc1
Show InChI InChI=1S/C21H27N3O2/c1-23(21(26)14-22-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-24-13-12-19(25)15-24/h2-11,19-20,22,25H,12-16H2,1H3/t19-,20+/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 16: 645-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50377009
PNG
(CHEMBL257140)
Show SMILES CN(Cc1ccccc1)S(=O)(=O)c1cc2OCOc2cc1CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1
Show InChI InChI=1S/C30H35N3O5S/c1-31(20-23-11-5-3-6-12-23)39(35,36)29-19-28-27(37-22-38-28)17-25(29)18-30(34)32(2)26(21-33-15-9-10-16-33)24-13-7-4-8-14-24/h3-8,11-14,17,19,26H,9-10,15-16,18,20-22H2,1-2H3/t26-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155498
PNG
((S)-3-(3,4-Dichloro-phenyl)-1-[(S)-2-((S)-3-hydrox...)
Show SMILES O[C@H]1CCN(C[C@@H](N2CC=CC[C@@H](c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc2)C1 |c:9|
Show InChI InChI=1S/C24H26Cl2N2O2/c25-21-10-9-18(14-22(21)26)20-8-4-5-12-28(24(20)30)23(17-6-2-1-3-7-17)16-27-13-11-19(29)15-27/h1-7,9-10,14,19-20,23,29H,8,11-13,15-16H2/t19-,20-,23+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
BindingDB Entry DOI: 10.7270/Q27D2TMP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50176370
PNG
(CHEMBL201572 | N-((S)-2-((S)-3-hydroxypyrrolidin-1...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H26N4O4/c1-23(21(27)13-22-17-7-9-18(10-8-17)25(28)29)20(16-5-3-2-4-6-16)15-24-12-11-19(26)14-24/h2-10,19-20,22,26H,11-15H2,1H3/t19-,20+/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 16: 645-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50010702
PNG
(CHEMBL411557 | DYNORPHIN(1-17)-OH | Dynorphin A (1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r,wU:38.46,19.26,4.4,2.2,88.90,128.132,144.148,70.71,105.107,wD:57.58,30.34,8.15,84.87,97.99,114.116,136.140,(27.24,-21.93,;25.83,-21.28,;25.7,-19.76,;26.97,-18.87,;24.28,-19.11,;24.14,-17.56,;25.39,-16.68,;26.8,-17.34,;25.25,-15.13,;23.87,-14.49,;23.73,-12.97,;22.32,-12.32,;22.18,-10.79,;20.78,-10.14,;19.51,-11.03,;20.63,-8.6,;26.5,-14.25,;26.41,-12.7,;25.05,-12.02,;27.68,-11.87,;29.07,-12.56,;30.37,-11.71,;31.74,-12.4,;33.01,-11.53,;34.37,-12.24,;34.46,-13.77,;35.67,-11.39,;27.59,-10.31,;28.87,-9.48,;30.26,-10.18,;28.78,-7.92,;27.42,-7.24,;26.12,-8.09,;24.76,-7.41,;26.21,-9.64,;30.05,-7.09,;29.97,-5.53,;28.6,-4.85,;31.24,-4.7,;32.63,-5.4,;32.72,-6.92,;31.45,-7.77,;31.55,-9.31,;32.93,-9.99,;34.21,-9.14,;34.11,-7.6,;31.15,-3.14,;32.43,-2.31,;33.81,-3.01,;32.34,-.76,;33.61,.08,;33.52,1.63,;32.16,2.32,;34.8,2.47,;34.71,4.01,;36,4.86,;37.37,4.17,;35.91,6.4,;37.19,7.24,;34.53,7.1,;33.23,6.24,;33.34,4.69,;32.06,3.84,;30.68,4.52,;29.39,3.71,;30.58,6.06,;31.86,6.91,;23.04,-19.99,;21.65,-19.34,;23.18,-21.52,;21.92,-22.42,;22.06,-23.97,;20.82,-24.84,;19.43,-24.2,;18.16,-25.1,;16.78,-24.46,;16.64,-22.94,;15.51,-25.35,;20.12,-21.58,;18.85,-22.48,;19.94,-19.61,;21.09,-18.4,;20.31,-16.91,;18.66,-17.19,;18.69,-18.75,;17.33,-19.47,;17.28,-21.01,;16.02,-18.66,;14.66,-19.38,;14.61,-20.92,;13.25,-21.64,;13.2,-23.18,;11.84,-23.91,;11.79,-25.45,;13.36,-18.57,;13.41,-17.03,;12,-19.29,;10.69,-18.48,;10.74,-16.94,;9.44,-16.12,;9.49,-14.58,;8.08,-16.85,;9.33,-19.2,;9.28,-20.74,;8.03,-18.39,;6.67,-19.11,;6.61,-20.65,;5.26,-21.37,;5.2,-22.91,;3.85,-23.64,;3.79,-25.18,;5.36,-18.3,;5.41,-16.76,;4,-19.02,;2.69,-18.21,;2.75,-16.67,;1.44,-15.85,;.01,-16.43,;-.98,-15.25,;-.16,-13.95,;-.59,-12.47,;.48,-11.36,;1.97,-11.73,;2.4,-13.21,;1.33,-14.32,;1.34,-18.93,;1.28,-20.47,;.03,-18.12,;-1.33,-18.84,;-1.38,-20.38,;-2.74,-21.1,;-4.05,-20.29,;-2.79,-22.64,;-2.64,-18.03,;-2.59,-16.49,;-4,-18.75,;-5.3,-17.94,;-5.25,-16.4,;-6.56,-15.58,;-7.92,-16.31,;-6.51,-14.04,;-6.66,-18.66,;-6.71,-20.2,;-7.97,-17.85,;-9.33,-18.57,;-9.38,-20.11,;-10.74,-20.83,;-10.79,-22.37,;-9.48,-23.19,;-12.15,-23.1,;-10.63,-17.76,;-11.99,-18.48,;-10.58,-16.22,)|
Show InChI InChI=1S/C99H155N31O23/c1-7-55(6)81(129-86(142)66(28-18-40-112-98(107)108)118-83(139)65(27-17-39-111-97(105)106)120-88(144)70(44-54(4)5)125-89(145)71(46-56-21-9-8-10-22-56)117-79(135)52-115-78(134)51-116-82(138)61(102)45-57-31-33-59(131)34-32-57)94(150)122-67(29-19-41-113-99(109)110)95(151)130-42-20-30-75(130)93(149)121-64(26-14-16-38-101)85(141)124-69(43-53(2)3)87(143)119-63(25-13-15-37-100)84(140)126-72(47-58-50-114-62-24-12-11-23-60(58)62)90(146)128-74(49-80(136)137)92(148)127-73(48-77(104)133)91(147)123-68(96(152)153)35-36-76(103)132/h8-12,21-24,31-34,50,53-55,61,63-75,81,114,131H,7,13-20,25-30,35-49,51-52,100-102H2,1-6H3,(H2,103,132)(H2,104,133)(H,115,134)(H,116,138)(H,117,135)(H,118,139)(H,119,143)(H,120,144)(H,121,149)(H,122,150)(H,123,147)(H,124,141)(H,125,145)(H,126,140)(H,127,148)(H,128,146)(H,129,142)(H,136,137)(H,152,153)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t55-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50377005
PNG
(CHEMBL402135)
Show SMILES CN(C)S(=O)(=O)c1cc2OCOc2cc1CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1
Show InChI InChI=1S/C24H31N3O5S/c1-25(2)33(29,30)23-15-22-21(31-17-32-22)13-19(23)14-24(28)26(3)20(16-27-11-7-8-12-27)18-9-5-4-6-10-18/h4-6,9-10,13,15,20H,7-8,11-12,14,16-17H2,1-3H3/t20-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50128091
PNG
(CHEMBL265813 | Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,61-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.


J Med Chem 46: 2104-9 (2003)


Article DOI: 10.1021/jm020125+
BindingDB Entry DOI: 10.7270/Q2NZ88CF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205684
PNG
(CHEMBL230288 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1ccccc1
Show InChI InChI=1S/C22H27N3O3/c1-24(22(28)14-21(27)23-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-25-13-12-19(26)15-25/h2-11,19-20,26H,12-16H2,1H3,(H,23,27)/t19-,20+/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
BindingDB Entry DOI: 10.7270/Q2Q52P9X
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50160834
PNG
(CHEMBL183248 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O/c1-27(21(29)13-16-7-9-18(10-8-16)22(23,24)25)20(15-28-11-2-3-12-28)17-5-4-6-19(26)14-17/h4-10,14,20H,2-3,11-13,15,26H2,1H3/t20-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor


Bioorg Med Chem Lett 15: 1091-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50377016
PNG
(CHEMBL402820)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-28(23(20-29-13-7-8-14-29)21-11-5-4-6-12-21)27(31)18-22-17-24(34-2)25(35-3)19-26(22)36(32,33)30-15-9-10-16-30/h4-6,11-12,17,19,23H,7-10,13-16,18,20H2,1-3H3/t23-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50039026
PNG
(4-((R)-((2S,5R)-4-allyl-2,5-dimethylpiperazin-1-yl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1
Show InChI InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells


J Med Chem 51: 5893-6 (2008)


Article DOI: 10.1021/jm8008986
BindingDB Entry DOI: 10.7270/Q26W9C0D
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50176374
PNG
(CHEMBL382932 | N-((S)-2-((S)-3-hydroxypyrrolidin-1...)
Show SMILES CN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H29N3O2/c1-23(19-11-7-4-8-12-19)17-22(27)24(2)21(18-9-5-3-6-10-18)16-25-14-13-20(26)15-25/h3-12,20-21,26H,13-17H2,1-2H3/t20-,21+/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 16: 645-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155494
PNG
(3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...)
Show SMILES Clc1ccc(cc1Cl)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:11|
Show InChI InChI=1S/C24H26Cl2N2O/c25-21-12-11-19(16-22(21)26)20-10-4-5-15-28(24(20)29)23(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,20,23H,6-7,10,13-15,17H2
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0.340n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
BindingDB Entry DOI: 10.7270/Q27D2TMP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50128074
PNG
(CHEMBL269483 | Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(O)=O
Show InChI InChI=1S/C57H91N19O12/c1-5-33(4)46(52(85)73-40(17-11-25-67-57(63)64)53(86)76-26-12-18-43(76)54(87)88)75-49(82)39(16-10-24-66-56(61)62)71-48(81)38(15-9-23-65-55(59)60)72-50(83)41(27-32(2)3)74-51(84)42(29-34-13-7-6-8-14-34)70-45(79)31-68-44(78)30-69-47(80)37(58)28-35-19-21-36(77)22-20-35/h6-8,13-14,19-22,32-33,37-43,46,77H,5,9-12,15-18,23-31,58H2,1-4H3,(H,68,78)(H,69,80)(H,70,79)(H,71,81)(H,72,83)(H,73,85)(H,74,84)(H,75,82)(H,87,88)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t33-,37-,38-,39-,40-,41-,42-,43+,46-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.


J Med Chem 46: 2104-9 (2003)


Article DOI: 10.1021/jm020125+
BindingDB Entry DOI: 10.7270/Q2NZ88CF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50160840
PNG
(CHEMBL365486 | N-[(S)-1-(3-Methanesulfonylamino-ph...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(NS(C)(=O)=O)c1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H28F3N3O3S/c1-28(22(30)14-17-8-10-19(11-9-17)23(24,25)26)21(16-29-12-3-4-13-29)18-6-5-7-20(15-18)27-33(2,31)32/h5-11,15,21,27H,3-4,12-14,16H2,1-2H3/t21-/m1/s1
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0.360n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor


Bioorg Med Chem Lett 15: 1091-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.360n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Human Opioid receptor kappa 1 mediated stimulation of [35S]- GTPgammaS binding in CHO cells (Agonist potency).


J Med Chem 43: 2698-702 (2000)


BindingDB Entry DOI: 10.7270/Q25D8SJ1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.


J Med Chem 46: 2104-9 (2003)


Article DOI: 10.1021/jm020125+
BindingDB Entry DOI: 10.7270/Q2NZ88CF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50176373
PNG
(2-(2-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrr...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1ccccc1C#N
Show InChI InChI=1S/C22H26N4O2/c1-25(22(28)14-24-20-10-6-5-9-18(20)13-23)21(17-7-3-2-4-8-17)16-26-12-11-19(27)15-26/h2-10,19,21,24,27H,11-12,14-16H2,1H3/t19-,21+/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 16: 645-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50176365
PNG
(CHEMBL201905 | N-((S)-2-((S)-3-hydroxypyrrolidin-1...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O2/c1-27(21(30)13-26-18-9-7-17(8-10-18)22(23,24)25)20(16-5-3-2-4-6-16)15-28-12-11-19(29)14-28/h2-10,19-20,26,29H,11-15H2,1H3/t19-,20+/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 16: 645-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50166621
PNG
(CHEMBL191987 | N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)Cc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C22H29N3O4S/c1-24(22(27)14-17-8-10-19(11-9-17)23-30(2,28)29)21(18-6-4-3-5-7-18)16-25-13-12-20(26)15-25/h3-11,20-21,23,26H,12-16H2,1-2H3/t20-,21+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against human Opioid receptor kappa using [3H]-diprenorphine as radio ligand


Bioorg Med Chem Lett 15: 2647-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.020
BindingDB Entry DOI: 10.7270/Q2PR7VH4
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86965
PNG
((S)-5-amino-2-((S)-2-(((3R,4R)-4-(3-hydroxyphenyl)...)
Show SMILES CC1CN(CC(Cc2ccccc2)C(=O)NC(CCCN)C(O)=O)CCC1(C)c1cccc(O)c1
Show InChI InChI=1S/C28H39N3O4/c1-20-18-31(15-13-28(20,2)23-10-6-11-24(32)17-23)19-22(16-21-8-4-3-5-9-21)26(33)30-25(27(34)35)12-7-14-29/h3-6,8-11,17,20,22,25,32H,7,12-16,18-19,29H2,1-2H3,(H,30,33)(H,34,35)
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0.410n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2006-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.106
BindingDB Entry DOI: 10.7270/Q2B856Q8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093968
PNG
(CHEMBL87207 | N-Methyl-2-(2-nitro-phenyl)-N-((S)-1...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C21H25N3O3/c1-22(21(25)15-18-11-5-6-12-19(18)24(26)27)20(16-23-13-7-8-14-23)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50252953
PNG
(CHEMBL494479 | N,N-Diethyl-4-(6-hydroxyspiro[chrom...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C1=CC2(CCNCC2)Oc2ccc(O)cc12 |t:14|
Show InChI InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-7-5-17(6-8-18)21-16-24(11-13-25-14-12-24)29-22-10-9-19(27)15-20(21)22/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3
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0.430n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells


J Med Chem 51: 5893-6 (2008)


Article DOI: 10.1021/jm8008986
BindingDB Entry DOI: 10.7270/Q26W9C0D
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50160832
PNG
(CHEMBL181279 | N-[1-(3-Hydroxy-phenyl)-2-pyrrolidi...)
Show SMILES CN(C(CN1CCCC1)c1cccc(O)c1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O2/c1-26(21(29)13-16-7-9-18(10-8-16)22(23,24)25)20(15-27-11-2-3-12-27)17-5-4-6-19(28)14-17/h4-10,14,20,28H,2-3,11-13,15H2,1H3
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0.440n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor


Bioorg Med Chem Lett 15: 1091-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50128078
PNG
(CHEMBL2369408 | Tyr-Gly-Pro-Phe-Leu-Arg-Arg-Arg-Ar...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C66H109N25O12/c1-38(2)34-48(88-59(100)49(36-39-14-4-3-5-15-39)89-60(101)50-21-12-32-90(50)52(93)37-82-54(95)42(68)35-40-23-25-41(92)26-24-40)58(99)86-45(18-9-29-79-64(72)73)56(97)84-44(17-8-28-78-63(70)71)55(96)85-46(19-10-30-80-65(74)75)57(98)87-47(20-11-31-81-66(76)77)62(103)91-33-13-22-51(91)61(102)83-43(53(69)94)16-6-7-27-67/h3-5,14-15,23-26,38,42-51,92H,6-13,16-22,27-37,67-68H2,1-2H3,(H2,69,94)(H,82,95)(H,83,102)(H,84,97)(H,85,96)(H,86,99)(H,87,98)(H,88,100)(H,89,101)(H4,70,71,78)(H4,72,73,79)(H4,74,75,80)(H4,76,77,81)/t42-,43-,44-,45-,46-,47-,48-,49-,50?,51+/m0/s1
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0.440n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.


J Med Chem 46: 2104-9 (2003)


Article DOI: 10.1021/jm020125+
BindingDB Entry DOI: 10.7270/Q2NZ88CF
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86964
PNG
(2-((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4...)
Show SMILES CC1CN(CC(Cc2ccccc2)C(=O)NCC(O)=O)CCC1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)
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0.470n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2006-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.106
BindingDB Entry DOI: 10.7270/Q2B856Q8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50199910
PNG
(3-((7R,8R,9alphaR)-7,8-dimethyl-2-(2-chlorobenzyl)...)
Show SMILES C[C@H]1CN2CCN(Cc3ccccc3Cl)C[C@H]2C[C@@]1(C)c1cccc(O)c1 |r|
Show InChI InChI=1S/C23H29ClN2O/c1-17-14-26-11-10-25(15-18-6-3-4-9-22(18)24)16-20(26)13-23(17,2)19-7-5-8-21(27)12-19/h3-9,12,17,20,27H,10-11,13-16H2,1-2H3/t17-,20+,23+/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells


J Med Chem 49: 7290-306 (2006)


Article DOI: 10.1021/jm0604878
BindingDB Entry DOI: 10.7270/Q2CF9QW8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50160842
PNG
(CHEMBL362248 | N-[(S)-1-(3-aminosulfonylamino-phen...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(NS(N)(=O)=O)c1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H27F3N4O3S/c1-28(21(30)13-16-7-9-18(10-8-16)22(23,24)25)20(15-29-11-2-3-12-29)17-5-4-6-19(14-17)27-33(26,31)32/h4-10,14,20,27H,2-3,11-13,15H2,1H3,(H2,26,31,32)/t20-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor


Bioorg Med Chem Lett 15: 1091-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86968
PNG
((S)-6-amino-2-((S)-2-(((3R,4R)-4-(3-hydroxyphenyl)...)
Show SMILES CC1CN(CC(Cc2ccccc2)C(=O)NC(CCCCN)C(O)=O)CCC1(C)c1cccc(O)c1
Show InChI InChI=1S/C29H41N3O4/c1-21-19-32(16-14-29(21,2)24-11-8-12-25(33)18-24)20-23(17-22-9-4-3-5-10-22)27(34)31-26(28(35)36)13-6-7-15-30/h3-5,8-12,18,21,23,26,33H,6-7,13-17,19-20,30H2,1-2H3,(H,31,34)(H,35,36)
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0.5n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2006-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.106
BindingDB Entry DOI: 10.7270/Q2B856Q8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50136591
PNG
(3-[(3R,4R)-3,4-Dimethyl-1-(3,5,5-trimethyl-hexyl)-...)
Show SMILES CC(CCN1CC[C@](C)([C@@H](C)C1)c1cccc(c1)C(N)=O)CC(C)(C)C
Show InChI InChI=1S/C23H38N2O/c1-17(15-22(3,4)5)10-12-25-13-11-23(6,18(2)16-25)20-9-7-8-19(14-20)21(24)26/h7-9,14,17-18H,10-13,15-16H2,1-6H3,(H2,24,26)/t17?,18-,23+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor


Bioorg Med Chem Lett 13: 4459-62 (2003)


BindingDB Entry DOI: 10.7270/Q2RV0P7G
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50176367
PNG
(2-(3-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrr...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1cccc(c1)C#N
Show InChI InChI=1S/C22H26N4O2/c1-25(22(28)14-24-19-9-5-6-17(12-19)13-23)21(18-7-3-2-4-8-18)16-26-11-10-20(27)15-26/h2-9,12,20-21,24,27H,10-11,14-16H2,1H3/t20-,21+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 16: 645-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50377008
PNG
(CHEMBL254959)
Show SMILES COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(cc1OC)S(=O)(=O)N(C)C
Show InChI InChI=1S/C25H35N3O5S/c1-26(2)34(30,31)24-17-23(33-5)22(32-4)15-20(24)16-25(29)27(3)21(18-28-13-9-10-14-28)19-11-7-6-8-12-19/h6-8,11-12,15,17,21H,9-10,13-14,16,18H2,1-5H3/t21-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50205686
PNG
(CHEMBL230607 | N1-((S)-2-((S)-3-hydroxypyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CC(=O)Nc1nccs1
Show InChI InChI=1S/C19H24N4O3S/c1-22(18(26)11-17(25)21-19-20-8-10-27-19)16(14-5-3-2-4-6-14)13-23-9-7-15(24)12-23/h2-6,8,10,15-16,24H,7,9,11-13H2,1H3,(H,20,21,25)/t15-,16+/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 1951-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.053
BindingDB Entry DOI: 10.7270/Q2Q52P9X
More data for this
Ligand-Target Pair
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