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Compile Data Set for Download or QSAR

Found 2714 hits of ic50 data for polymerid = 10163,2212,3139   
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))
BDBM50195673
PNG
(CHEMBL267027 | N-cyclopropylmethyl-14beta-[3'-(4'-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CCc1ccc(Cl)cc1
Show InChI InChI=1S/C29H31ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-4,6-9,18,23,27,33H,1-2,5,10-16H2,(H,31,35)/t23-,27+,28+,29-/m1/s1
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n/an/a 0.00300n/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 49: 6104-10 (2006)


Article DOI: 10.1021/jm060595u
BindingDB Entry DOI: 10.7270/Q24X58MF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50195666
PNG
(CHEMBL443311 | N-cyclopropylmethyl-14beta-[3'-(4'-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C29H33ClN2O3/c30-21-8-5-18(6-9-21)2-1-14-31-29-12-11-23(34)27-28(29)13-15-32(17-19-3-4-19)24(29)16-20-7-10-22(33)26(35-27)25(20)28/h5-10,19,24,27,31,33H,1-4,11-17H2/t24-,27+,28+,29-/m1/s1
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n/an/a 0.00600n/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 49: 6104-10 (2006)


Article DOI: 10.1021/jm060595u
BindingDB Entry DOI: 10.7270/Q24X58MF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 0.0180n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274048
PNG
(CHEMBL489866 | N-[(5R,6R)-17-(Cyclopropylmethyl)-4...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)CCc1ccccc1
Show InChI InChI=1S/C30H36N2O4/c1-31(25(34)12-9-19-5-3-2-4-6-19)22-13-14-30(35)24-17-21-10-11-23(33)27-26(21)29(30,28(22)36-27)15-16-32(24)18-20-7-8-20/h2-6,10-11,20,22,24,28,33,35H,7-9,12-18H2,1H3/t22-,24-,28+,29+,30-/m1/s1
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n/an/a 0.0190n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045179
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274519
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O4/c1-29(24(32)9-4-18-10-13-33-16-18)21-7-6-20-22-14-19-5-8-23(31)26-25(19)28(20,27(21)34-26)11-12-30(22)15-17-2-3-17/h4-5,8-10,13,16-17,20-22,27,31H,2-3,6-7,11-12,14-15H2,1H3/b9-4+/t20-,21+,22+,27-,28-/m0/s1
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n/an/a 0.0350n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045192
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3,6-dihydro-...)
Show SMILES COC(=O)N1CCN(C(CN2CCC=CC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H25Cl2N3O3/c1-28-20(27)24-9-10-25(16(14-24)13-23-7-3-2-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h2-3,5-6,11,16H,4,7-10,12-14H2,1H3
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n/an/a 0.0400n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 0.0410n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274401
PNG
((2E)-N-[(5R,6S)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22+,26-,27-,28+/m0/s1
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n/an/a 0.0490n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50010532
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
Show InChI InChI=1S/C47H73N15O9S2/c1-5-53-40(66)33(21-27(2)3)59-44(70)37(14-10-20-55-47(51)52)62(4)45(71)32(13-9-19-54-46(49)50)58-43(69)36-26-73-72-25-35(60-39(65)31(48)22-29-15-17-30(63)18-16-29)41(67)56-24-38(64)57-34(42(68)61-36)23-28-11-7-6-8-12-28/h6-8,11-12,15-18,27,31-37,63H,5,9-10,13-14,19-26,48H2,1-4H3,(H,53,66)(H,56,67)(H,57,64)(H,58,69)(H,59,70)(H,60,65)(H,61,68)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34+,35-,36+,37-/m0/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Evaluated for inhibitory activity against Opioid receptor kappa 1 of rabbit vas deferens (RVD)


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209923
PNG
(5'-Guanidinonaltrindole (5'-GNTI))
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24-,26-,27+/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
For antagonist experiments, protein was preincubated with test compounds for 15 min prior to the addition of 100 nM U69,593 and [35S]GTPγS. Reac...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
BindingDB Entry DOI: 10.7270/Q25Q4TXZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274178
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N2O4/c1-35(25(38)11-6-18-4-8-21(9-5-18)31(32,33)34)22-12-13-30(39)24-16-20-7-10-23(37)27-26(20)29(30,28(22)40-27)14-15-36(24)17-19-2-3-19/h4-11,19,22,24,28,37,39H,2-3,12-17H2,1H3/b11-6+/t22-,24-,28+,29+,30-/m1/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50195656
PNG
(14beta-4'-Chlorocinnamoylaminodihydronormorphinone...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)\C=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C29H29ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35)/b10-5+/t23-,27+,28+,29-/m1/s1
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University of Bristol

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 49: 6104-10 (2006)


Article DOI: 10.1021/jm060595u
BindingDB Entry DOI: 10.7270/Q24X58MF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000293
PNG
(2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl...)
Show SMILES Clc1ccc(CC(=O)N2CCC3(CC2CN2CCCC2)OCCO3)cc1Cl
Show InChI InChI=1S/C20H26Cl2N2O3/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
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n/an/a 0.100n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


Article DOI: 10.1021/jm00040a004
BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000293
PNG
(2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl...)
Show SMILES Clc1ccc(CC(=O)N2CCC3(CC2CN2CCCC2)OCCO3)cc1Cl
Show InChI InChI=1S/C20H26Cl2N2O3/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation


J Med Chem 35: 490-501 (1992)


Article DOI: 10.1021/jm00081a009
BindingDB Entry DOI: 10.7270/Q2TQ60GV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274256
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccsc1
Show InChI InChI=1S/C28H32N2O4S/c1-29(23(32)7-4-18-9-13-35-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)34-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000293
PNG
(2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl...)
Show SMILES Clc1ccc(CC(=O)N2CCC3(CC2CN2CCCC2)OCCO3)cc1Cl
Show InChI InChI=1S/C20H26Cl2N2O3/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274255
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1cccs1
Show InChI InChI=1S/C28H32N2O4S/c1-29(23(32)9-7-19-3-2-14-35-19)20-10-11-28(33)22-15-18-6-8-21(31)25-24(18)27(28,26(20)34-25)12-13-30(22)16-17-4-5-17/h2-3,6-9,14,17,20,22,26,31,33H,4-5,10-13,15-16H2,1H3/b9-7+/t20-,22-,26+,27+,28-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001107
PNG
(2-(3,4-Dichloro-phenyl)-1-(5-hydroxy-1-pyrrolidin-...)
Show SMILES Oc1cccc2C(CN3CCCC3)N(CCc12)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O2/c23-18-7-6-15(12-19(18)24)13-22(28)26-11-8-17-16(4-3-5-21(17)27)20(26)14-25-9-1-2-10-25/h3-7,12,20,27H,1-2,8-11,13-14H2
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n/an/a 0.110n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


Article DOI: 10.1021/jm00040a004
BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000288
PNG
((1-{1-[2-(3,4-Dichloro-phenyl)-acetyl]-piperidin-2...)
Show SMILES Clc1ccc(CC(=O)N2CCCCC2CN2CC\C(C2)=C\C#N)cc1Cl
Show InChI InChI=1S/C20H23Cl2N3O/c21-18-5-4-16(11-19(18)22)12-20(26)25-9-2-1-3-17(25)14-24-10-7-15(13-24)6-8-23/h4-6,11,17H,1-3,7,9-10,12-14H2/b15-6-
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n/an/a 0.120n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Opioid receptor kappa 1 agonist potency of the compound was determined in vitro using rabbit vas deferens(LVD) preparation


J Med Chem 35: 490-501 (1992)


Article DOI: 10.1021/jm00081a009
BindingDB Entry DOI: 10.7270/Q2TQ60GV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50035476
PNG
(CHEMBL413530 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274175
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C30H34N2O4/c1-31(25(34)12-9-19-5-3-2-4-6-19)22-13-14-30(35)24-17-21-10-11-23(33)27-26(21)29(30,28(22)36-27)15-16-32(24)18-20-7-8-20/h2-6,9-12,20,22,24,28,33,35H,7-8,13-18H2,1H3/b12-9+/t22-,24-,28+,29+,30-/m1/s1
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n/an/a 0.166n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000271
PNG
(1-{1-[2-(3,4-Dichloro-phenyl)-acetyl]-piperidin-2-...)
Show SMILES Clc1ccc(CC(=O)N2CCCCC2CN2CCC(=O)C2)cc1Cl
Show InChI InChI=1S/C18H22Cl2N2O2/c19-16-5-4-13(9-17(16)20)10-18(24)22-7-2-1-3-14(22)11-21-8-6-15(23)12-21/h4-5,9,14H,1-3,6-8,10-12H2
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n/an/a 0.200n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Opioid receptor kappa 1 agonist potency of the compound was determined in vitro using rabbit vas deferens(LVD) preparation


J Med Chem 35: 490-501 (1992)


Article DOI: 10.1021/jm00081a009
BindingDB Entry DOI: 10.7270/Q2TQ60GV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280147
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15?,16-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274214
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C30H33N3O6/c1-31(25(35)10-7-18-3-2-4-21(15-18)33(37)38)22-11-12-30(36)24-16-20-8-9-23(34)27-26(20)29(30,28(22)39-27)13-14-32(24)17-19-5-6-19/h2-4,7-10,15,19,22,24,28,34,36H,5-6,11-14,16-17H2,1H3/b10-7+/t22-,24-,28+,29+,30-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
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
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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n/an/a 0.280n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS bi...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045186
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3-methoxycar...)
Show SMILES COC(=O)\C=C1\CCN(CC2CN(CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C(=O)OC)C1
Show InChI InChI=1S/C22H27Cl2N3O5/c1-31-21(29)11-16-5-6-25(12-16)13-17-14-26(22(30)32-2)7-8-27(17)20(28)10-15-3-4-18(23)19(24)9-15/h3-4,9,11,17H,5-8,10,12-14H2,1-2H3/b16-11-
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n/an/a 0.280n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50195659
PNG
(CHEMBL217395 | N-cyclopropylmethyl-14beta-[3'-(4'-...)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CCc1ccc(Cl)cc1
Show InChI InChI=1S/C30H33ClN2O4/c1-36-23-10-7-20-16-24-30(32-25(35)11-6-18-4-8-21(31)9-5-18)13-12-22(34)28-29(30,26(20)27(23)37-28)14-15-33(24)17-19-2-3-19/h4-5,7-10,19,24,28H,2-3,6,11-17H2,1H3,(H,32,35)/t24-,28+,29+,30-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 49: 6104-10 (2006)


Article DOI: 10.1021/jm060595u
BindingDB Entry DOI: 10.7270/Q24X58MF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins b...


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274212
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1cccc(C)c1
Show InChI InChI=1S/C31H36N2O4/c1-19-4-3-5-20(16-19)8-11-26(35)32(2)23-12-13-31(36)25-17-22-9-10-24(34)28-27(22)30(31,29(23)37-28)14-15-33(25)18-21-6-7-21/h3-5,8-11,16,21,23,25,29,34,36H,6-7,12-15,17-18H2,1-2H3/b11-8+/t23-,25-,29+,30+,31-/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045196
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3-hydroxy-py...)
Show SMILES COC(=O)N1CCN(C(CN2CCC(O)C2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O4/c1-28-19(27)23-6-7-24(14(11-23)10-22-5-4-15(25)12-22)18(26)9-13-2-3-16(20)17(21)8-13/h2-3,8,14-15,25H,4-7,9-12H2,1H3
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n/an/a 0.340n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045193
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3-oxo-pyrrol...)
Show SMILES COC(=O)N1CCN(C(CN2CCC(=O)C2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H23Cl2N3O4/c1-28-19(27)23-6-7-24(14(11-23)10-22-5-4-15(25)12-22)18(26)9-13-2-3-16(20)17(21)8-13/h2-3,8,14H,4-7,9-12H2,1H3
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n/an/a 0.340n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50195663
PNG
(CHEMBL217658 | N-cyclopropylmethyl-14beta-[2'-(4''...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C28H31ClN2O3/c29-20-6-3-17(4-7-20)10-13-30-28-11-9-22(33)26-27(28)12-14-31(16-18-1-2-18)23(28)15-19-5-8-21(32)25(34-26)24(19)27/h3-8,18,23,26,30,32H,1-2,9-16H2/t23-,26+,27+,28-/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 49: 6104-10 (2006)


Article DOI: 10.1021/jm060595u
BindingDB Entry DOI: 10.7270/Q24X58MF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039101
PNG
(2-(3,4-Dichloro-phenyl)-1-[4-(3-hydroxy-pyrrolidin...)
Show SMILES Cc1cc2C(CN3CCC(O)C3)N(CCc2o1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O3/c1-13-8-16-19(12-24-6-4-15(26)11-24)25(7-5-20(16)28-13)21(27)10-14-2-3-17(22)18(23)9-14/h2-3,8-9,15,19,26H,4-7,10-12H2,1H3
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n/an/a 0.390n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


Article DOI: 10.1021/jm00040a004
BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274349
PNG
(CHEMBL491075 | N-[(5R,6S)-17-(Cyclopropylmethyl)-4...)
Show SMILES CN([C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H32Cl2N2O4/c1-32(24(35)13-17-4-6-19(30)20(31)12-17)21-8-9-29(36)23-14-18-5-7-22(34)26-25(18)28(29,27(21)37-26)10-11-33(23)15-16-2-3-16/h4-7,12,16,21,23,27,34,36H,2-3,8-11,13-15H2,1H3/t21-,23+,27-,28-,29+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045189
PNG
(1-{4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin...)
Show SMILES Clc1ccc(CC(=O)N2CCN(CC2CN2CCCC2)C(=O)C=C)cc1Cl
Show InChI InChI=1S/C20H25Cl2N3O2/c1-2-19(26)24-9-10-25(16(14-24)13-23-7-3-4-8-23)20(27)12-15-5-6-17(21)18(22)11-15/h2,5-6,11,16H,1,3-4,7-10,12-14H2
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n/an/a 0.420n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274348
PNG
((2E)-N-[(5R,6S)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C30H34N2O4/c1-31(25(34)12-9-19-5-3-2-4-6-19)22-13-14-30(35)24-17-21-10-11-23(33)27-26(21)29(30,28(22)36-27)15-16-32(24)18-20-7-8-20/h2-6,9-12,20,22,24,28,33,35H,7-8,13-18H2,1H3/b12-9+/t22-,24+,28-,29-,30+/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50195675
PNG
(CHEMBL217102 | N-cyclopropylmethyl-14beta-[4'-(4''...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NCCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C30H35ClN2O3/c31-22-9-6-19(7-10-22)3-1-2-15-32-30-13-12-24(35)28-29(30)14-16-33(18-20-4-5-20)25(30)17-21-8-11-23(34)27(36-28)26(21)29/h6-11,20,25,28,32,34H,1-5,12-18H2/t25-,28+,29+,30-/m1/s1
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n/an/a 0.440n/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 49: 6104-10 (2006)


Article DOI: 10.1021/jm060595u
BindingDB Entry DOI: 10.7270/Q24X58MF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209922
PNG
(6'-Guanidinonaltrindole (6'-GNTI))
Show SMILES NC(N)=Nc1ccc2c3C[C@@]4(O)[C@@H]5Cc6ccc(O)c7O[C@@H](c3[nH]c2c1)[C@]4(CCN5CC1CC1)c67
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24-,26-,27+/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
For antagonist experiments, protein was preincubated with test compounds for 15 min prior to the addition of 100 nM U69,593 and [35S]GTPγS. Reac...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
BindingDB Entry DOI: 10.7270/Q25Q4TXZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274017
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\C1CCCCC1
Show InChI InChI=1S/C30H40N2O4/c1-31(25(34)12-9-19-5-3-2-4-6-19)22-13-14-30(35)24-17-21-10-11-23(33)27-26(21)29(30,28(22)36-27)15-16-32(24)18-20-7-8-20/h9-12,19-20,22,24,28,33,35H,2-8,13-18H2,1H3/b12-9+/t22-,24-,28+,29+,30-/m1/s1
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n/an/a 0.457n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209921
PNG
(Norbinaltorphimine (nor-BNI))
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
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+/m0/s1
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n/an/a 0.460n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
For antagonist experiments, protein was preincubated with test compounds for 15 min prior to the addition of 100 nM U69,593 and [35S]GTPγS. Reac...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
BindingDB Entry DOI: 10.7270/Q25Q4TXZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039104
PNG
((SS)-2-(3,4-Dichloro-phenyl)-1-[4-(3-hydroxy-pyrro...)
Show SMILES O[C@H]1CCN(C[C@H]2N(CCc3occc23)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18+/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


Article DOI: 10.1021/jm00040a004
BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274177
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N2O4/c1-35(25(38)10-7-18-3-2-4-21(15-18)31(32,33)34)22-11-12-30(39)24-16-20-8-9-23(37)27-26(20)29(30,28(22)40-27)13-14-36(24)17-19-5-6-19/h2-4,7-10,15,19,22,24,28,37,39H,5-6,11-14,16-17H2,1H3/b10-7+/t22-,24-,28+,29+,30-/m1/s1
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n/an/a 0.470n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM156523
PNG
(US10118915, Compound 309 | US9682966, 309)
Show SMILES COC1CN(CCC1NC1CCCC1)c1nc2ccc(C)cc2cc1-c1nc(C)no1
Show InChI InChI=1S/C24H31N5O2/c1-15-8-9-20-17(12-15)13-19(24-25-16(2)28-31-24)23(27-20)29-11-10-21(22(14-29)30-3)26-18-6-4-5-7-18/h8-9,12-13,18,21-22,26H,4-7,10-11,14H2,1-3H3
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n/an/a 0.5n/an/an/an/an/an/a



The Scripps Research Institute

US Patent


Assay Description
Well-known assay for kappa opioid receptor


US Patent US10118915 (2018)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM156516
PNG
(US10118915, Compound 303 | US9682966, 303)
Show SMILES COC1CN(CCC1NC1CCCCC1)c1nc2ccc(C)cc2cc1-c1nc(no1)C1CC1
Show InChI InChI=1S/C27H35N5O2/c1-17-8-11-22-19(14-17)15-21(27-30-25(31-34-27)18-9-10-18)26(29-22)32-13-12-23(24(16-32)33-2)28-20-6-4-3-5-7-20/h8,11,14-15,18,20,23-24,28H,3-7,9-10,12-13,16H2,1-2H3
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n/an/a 0.5n/an/an/an/an/a25



The Scripps Research Institute

US Patent


Assay Description
The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid l...


US Patent US9682966 (2017)


BindingDB Entry DOI: 10.7270/Q2610XHQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM156523
PNG
(US10118915, Compound 309 | US9682966, 309)
Show SMILES COC1CN(CCC1NC1CCCC1)c1nc2ccc(C)cc2cc1-c1nc(C)no1
Show InChI InChI=1S/C24H31N5O2/c1-15-8-9-20-17(12-15)13-19(24-25-16(2)28-31-24)23(27-20)29-11-10-21(22(14-29)30-3)26-18-6-4-5-7-18/h8-9,12-13,18,21-22,26H,4-7,10-11,14H2,1-3H3
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The Scripps Research Institute

US Patent


Assay Description
The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid l...


US Patent US9682966 (2017)


BindingDB Entry DOI: 10.7270/Q2610XHQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50130561
PNG
((R)-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dime...)
Show SMILES CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C28H39N3O2/c1-19(2)26(30-27(33)25-14-21-8-5-6-9-22(21)16-29-25)18-31-13-12-28(4,20(3)17-31)23-10-7-11-24(32)15-23/h5-11,15,19-20,25-26,29,32H,12-14,16-18H2,1-4H3,(H,30,33)/t20-,25+,26+,28+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM156516
PNG
(US10118915, Compound 303 | US9682966, 303)
Show SMILES COC1CN(CCC1NC1CCCCC1)c1nc2ccc(C)cc2cc1-c1nc(no1)C1CC1
Show InChI InChI=1S/C27H35N5O2/c1-17-8-11-22-19(14-17)15-21(27-30-25(31-34-27)18-9-10-18)26(29-22)32-13-12-23(24(16-32)33-2)28-20-6-4-3-5-7-20/h8,11,14-15,18,20,23-24,28H,3-7,9-10,12-13,16H2,1-2H3
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The Scripps Research Institute

US Patent


Assay Description
Well-known assay for kappa opioid receptor


US Patent US10118915 (2018)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50274257
PNG
((2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccco1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)9-7-19-3-2-14-34-19)20-10-11-28(33)22-15-18-6-8-21(31)25-24(18)27(28,26(20)35-25)12-13-30(22)16-17-4-5-17/h2-3,6-9,14,17,20,22,26,31,33H,4-5,10-13,15-16H2,1H3/b9-7+/t20-,22-,26+,27+,28-/m1/s1
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n/an/a 0.550n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
BindingDB Entry DOI: 10.7270/Q2736RVD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50195676
PNG
(CHEMBL217479 | N-cyclopropylmethyl-14beta-[4'-(4''...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C30H33ClN2O4/c31-21-9-6-18(7-10-21)2-1-3-25(36)32-30-13-12-23(35)28-29(30)14-15-33(17-19-4-5-19)24(30)16-20-8-11-22(34)27(37-28)26(20)29/h6-11,19,24,28,34H,1-5,12-17H2,(H,32,36)/t24-,28+,29+,30-/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 49: 6104-10 (2006)


Article DOI: 10.1021/jm060595u
BindingDB Entry DOI: 10.7270/Q24X58MF
More data for this
Ligand-Target Pair
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