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Compile Data Set for Download or QSAR

Found 2593 hits of ic50 data for polymerid = 2212   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (human))
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)

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)

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=1/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.


Citation and Details
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)

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.


Citation and Details
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=1/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




Citation and Details
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)


Citation and Details
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)

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


Citation and Details
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 agonist activity at kappa opioid receptor in rabbit vas deferens.


Citation and Details
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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n/an/a 0.100n/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)

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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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)

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, 2034 Becker Drive, Lawrence, KS 66047-3761, USA.

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)

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.


Citation and Details
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)

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)

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.


Citation and Details
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)

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.


Citation and Details
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


Citation and Details
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.


Citation and Details
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)

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)

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)

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


Citation and Details
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=1/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



Nerviano Medical Sciences





J Med Chem 48: 2944-56 (2005)

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=1/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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Nerviano Medical Sciences





J Med Chem 48: 2944-56 (2005)

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)

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=1/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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US Patent
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)

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=1/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)

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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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)

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 0.690n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity against human Opioid receptor kappa 1 using [3H]-U 50488 as a radioligand


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


(Homo sapiens (human))
BDBM156507
PNG
(US10118915, Compound 294 | US9682966, 294)
Show SMILES CO[C@H]1CN(CC[C@H]1NC1CCCCC1)c1nc2ccc(C)cc2cc1-c1nc(C)no1
Show InChI InChI=1/C25H33N5O2/c1-16-9-10-21-18(13-16)14-20(25-26-17(2)29-32-25)24(28-21)30-12-11-22(23(15-30)31-3)27-19-7-5-4-6-8-19/h9-10,13-14,19,22-23,27H,4-8,11-12,15H2,1-3H3/t22-,23+/s2
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n/an/a 0.700n/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)

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


(Homo sapiens (human))
BDBM156507
PNG
(US10118915, Compound 294 | US9682966, 294)
Show SMILES CO[C@H]1CN(CC[C@H]1NC1CCCCC1)c1nc2ccc(C)cc2cc1-c1nc(C)no1
Show InChI InChI=1/C25H33N5O2/c1-16-9-10-21-18(13-16)14-20(25-26-17(2)29-32-25)24(28-21)30-12-11-22(23(15-30)31-3)27-19-7-5-4-6-8-19/h9-10,13-14,19,22-23,27H,4-8,11-12,15H2,1-3H3/t22-,23+/s2
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Nerviano Medical Sciences





J Med Chem 48: 2944-56 (2005)

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


(Homo sapiens (human))
BDBM156526
PNG
(US10118915, Compound 312 | US9682966, 312)
Show SMILES COC1CN(CCC1NC1CCCCCC1)c1nc2ccc(C)cc2cc1-c1nc(C)no1
Show InChI InChI=1/C26H35N5O2/c1-17-10-11-22-19(14-17)15-21(26-27-18(2)30-33-26)25(29-22)31-13-12-23(24(16-31)32-3)28-20-8-6-4-5-7-9-20/h10-11,14-15,20,23-24,28H,4-9,12-13,16H2,1-3H3
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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)

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


(Homo sapiens (human))
BDBM156526
PNG
(US10118915, Compound 312 | US9682966, 312)
Show SMILES COC1CN(CCC1NC1CCCCCC1)c1nc2ccc(C)cc2cc1-c1nc(C)no1
Show InChI InChI=1/C26H35N5O2/c1-17-10-11-22-19(14-17)15-21(26-27-18(2)30-33-26)25(29-22)31-13-12-23(24(16-31)32-3)28-20-8-6-4-5-7-9-20/h10-11,14-15,20,23-24,28H,4-9,12-13,16H2,1-3H3
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n/an/a 0.700n/an/an/an/an/an/a



Nerviano Medical Sciences





J Med Chem 48: 2944-56 (2005)

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


(Homo sapiens (human))
BDBM156547
PNG
(US10118915, Compound 328 | US9682966, 328)
Show SMILES Cc1nc(no1)-c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(CO)C1
Show InChI InChI=1/C25H33N5O2/c1-16-8-9-22-18(12-16)13-21(24-26-17(2)32-29-24)25(28-22)30-11-10-23(19(14-30)15-31)27-20-6-4-3-5-7-20/h8-9,12-13,19-20,23,27,31H,3-7,10-11,14-15H2,1-2H3
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n/an/a 0.720n/an/an/an/an/an/a



Nerviano Medical Sciences





J Med Chem 48: 2944-56 (2005)

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


(Homo sapiens (human))
BDBM156547
PNG
(US10118915, Compound 328 | US9682966, 328)
Show SMILES Cc1nc(no1)-c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(CO)C1
Show InChI InChI=1/C25H33N5O2/c1-16-8-9-22-18(12-16)13-21(24-26-17(2)32-29-24)25(28-22)30-11-10-23(19(14-30)15-31)27-20-6-4-3-5-7-20/h8-9,12-13,19-20,23,27,31H,3-7,10-11,14-15H2,1-2H3
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US Patent
n/an/a 0.720n/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)

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


(Homo sapiens (human))
BDBM156557
PNG
(US10118915, Compound 337 | US9682966, 337)
Show SMILES CO[C@H]1CN(CC[C@H]1NC1CCCCC1)c1nc2ccc(C)cc2cc1-c1nc(no1)C1CC1
Show InChI InChI=1/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/t23-,24+/s2
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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)

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


(Homo sapiens (human))
BDBM156557
PNG
(US10118915, Compound 337 | US9682966, 337)
Show SMILES CO[C@H]1CN(CC[C@H]1NC1CCCCC1)c1nc2ccc(C)cc2cc1-c1nc(no1)C1CC1
Show InChI InChI=1/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/t23-,24+/s2
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Nerviano Medical Sciences





J Med Chem 48: 2944-56 (2005)

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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The Scripps Research Institute



Assay Description
β-Arrestin2 translocation was also studied using the PathHunter® β-arrestin assay in CHO-K1 cells expressing the KOR (DiscoveRx, Fremont, C...


J Biol Chem 288: 22387-98 (2013)

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


(Homo sapiens (human))
BDBM156437
PNG
(US10118915, Compound 371 | US9682966, 231 | US9682...)
Show SMILES Cc1noc(n1)-c1cc2cc(C)ccc2nc1N1CCC(CC1)NC1CCCCC1O
Show InChI InChI=1/C24H31N5O2/c1-15-7-8-20-17(13-15)14-19(24-25-16(2)28-31-24)23(27-20)29-11-9-18(10-12-29)26-21-5-3-4-6-22(21)30/h7-8,13-14,18,21-22,26,30H,3-6,9-12H2,1-2H3
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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)

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


(Homo sapiens (human))
BDBM156437
PNG
(US10118915, Compound 371 | US9682966, 231 | US9682...)
Show SMILES Cc1noc(n1)-c1cc2cc(C)ccc2nc1N1CCC(CC1)NC1CCCCC1O
Show InChI InChI=1/C24H31N5O2/c1-15-7-8-20-17(13-15)14-19(24-25-16(2)28-31-24)23(27-20)29-11-9-18(10-12-29)26-21-5-3-4-6-22(21)30/h7-8,13-14,18,21-22,26,30H,3-6,9-12H2,1-2H3
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Nerviano Medical Sciences





J Med Chem 48: 2944-56 (2005)

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


(Homo sapiens (human))
BDBM50000260
PNG
(2-(3,4-Dichloro-phenyl)-1-[2-(3-hydroxy-pyrrolidin...)
Show SMILES OC1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C18H24Cl2N2O2/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/h4-5,9,14-15,23H,1-3,6-8,10-12H2
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n/an/a 0.880n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


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


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


(Homo sapiens (human))
BDBM50280145
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(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3/t17?,18-/m0/s1
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n/an/a 0.900n/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)

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


(Homo sapiens (human))
BDBM156570
PNG
(US10118915, Compound 350 | US9682966, 350)
Show SMILES CC1CCC(CC1)NC1CCN(CC1)c1nc2ccc(C)cc2cc1-c1nc(C)no1
Show InChI InChI=1S/C25H33N5O/c1-16-4-7-20(8-5-16)27-21-10-12-30(13-11-21)24-22(25-26-18(3)29-31-25)15-19-14-17(2)6-9-23(19)28-24/h6,9,14-16,20-21,27H,4-5,7-8,10-13H2,1-3H3
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n/an/a 0.970n/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)

More data for this
Ligand-Target Pair
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