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Compile Data Set for Download or QSAR

Found 124 hits of ic50 for UniProtKB: P33534   
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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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


(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 |r,TLB:4:5:8.24.7:17.19.18|
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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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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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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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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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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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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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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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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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


(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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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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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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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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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
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM21025
PNG
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
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TBA

Curated by ChEMBL




J Med Chem 29: 1861-4 (1986)


BindingDB Entry DOI: 10.7270/Q2HX1FW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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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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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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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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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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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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


(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 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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


(Mus musculus (Mouse))
BDBM50274016
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CCC\C=C\C(=O)N(C)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r,TLB:11:12:16.32.15:25.27.26,THB:13:12:16.32.15:25.27.26|
Show InChI InChI=1S/C27H36N2O4/c1-3-4-5-6-22(31)28(2)19-11-12-27(32)21-15-18-9-10-20(30)24-23(18)26(27,25(19)33-24)13-14-29(21)16-17-7-8-17/h5-6,9-10,17,19,21,25,30,32H,3-4,7-8,11-16H2,1-2H3/b6-5+/t19-,21-,25+,26+,27-/m1/s1
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n/an/a 0.647n/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


(Mus musculus (Mouse))
BDBM50274179
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES COc1cccc(\C=C\C(=O)N(C)[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)c1 |r,TLB:15:16:20.36.19:29.31.30,THB:17:16:20.36.19:29.31.30|
Show InChI InChI=1S/C31H36N2O5/c1-32(26(35)11-8-19-4-3-5-22(16-19)37-2)23-12-13-31(36)25-17-21-9-10-24(34)28-27(21)30(31,29(23)38-28)14-15-33(25)18-20-6-7-20/h3-5,8-11,16,20,23,25,29,34,36H,6-7,12-15,17-18H2,1-2H3/b11-8+/t23-,25-,29+,30+,31-/m1/s1
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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


(Mus musculus (Mouse))
BDBM50274520
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccoc1 |r,TLB:21:22:4.18.5:13.7.12,THB:23:22:4.18.5:13.7.12|
Show InChI InChI=1S/C27H30N2O5/c30-20-5-4-18-13-21-27(32)9-7-19(28-22(31)6-3-17-8-12-33-15-17)25-26(27,23(18)24(20)34-25)10-11-29(21)14-16-1-2-16/h3-6,8,12,15-16,19,21,25,30,32H,1-2,7,9-11,13-14H2,(H,28,31)/b6-3+/t19-,21-,25+,26+,27-/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


(Mus musculus (Mouse))
BDBM50369225
PNG
(CHEMBL1907786)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r,wU:2.1,(9.12,-13.32,;8.28,-12.01,;9.03,-10.64,;10.57,-10.59,;11.38,-11.87,;10.96,-13.34,;12.2,-14.2,;13.44,-13.29,;12.92,-11.83,;8.19,-9.33,;6.65,-9.4,;5.83,-8.11,;6.54,-6.75,;8.07,-6.68,;8.77,-5.29,;10.31,-5.21,;11.15,-6.51,;11.01,-3.83,;12.55,-3.76,;13.39,-5.04,;14.93,-4.95,;15.63,-3.57,;14.8,-2.32,;13.26,-2.39,;15.51,-.91,;17.06,-.82,;14.67,.37,;16.79,-4.62,;16.79,-6.16,;15.44,-6.93,;15.44,-8.47,;16.79,-9.24,;16.79,-10.78,;18.1,-8.47,;18.1,-6.93,;19.45,-6.16,;19.45,-4.62,;20.78,-3.85,;20.78,-2.32,;22.15,-1.52,;19.45,-1.55,;18.1,-2.32,;18.1,-3.85,;8.91,-7.96,;6.75,-12.06,;5.95,-10.78,;6.05,-13.44,;4.51,-13.5,;3.67,-12.2,;2.13,-12.26,;1.41,-13.6,;-.13,-13.64,;2.24,-14.92,;1.52,-16.3,;3.78,-14.86,)|
Show InChI InChI=1S/C42H36Cl2N4O6S/c1-47(39(51)18-24-7-14-34(43)35(44)17-24)36(23-48-15-2-3-16-48)25-5-4-6-26(19-25)45-42(55)46-27-8-11-30(33(20-27)41(52)53)40-31-12-9-28(49)21-37(31)54-38-22-29(50)10-13-32(38)40/h4-14,17,19-22,36,49H,2-3,15-16,18,23H2,1H3,(H,52,53)(H2,45,46,55)/t36-/m1/s1
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n/an/a 1.20n/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


(Mus musculus (Mouse))
BDBM50369223
PNG
(CHEMBL1907788)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:21.21,c:24,27|
Show InChI InChI=1S/C44H39Cl2N5O7S/c1-50(41(55)18-25-7-14-35(45)36(46)17-25)37(24-51-15-2-3-16-51)26-5-4-6-27(19-26)48-40(54)23-47-44(59)49-28-8-11-31(34(20-28)43(56)57)42-32-12-9-29(52)21-38(32)58-39-22-30(53)10-13-33(39)42/h4-14,17,19-22,37,52-53H,2-3,15-16,18,23-24H2,1H3,(H,47,59)(H,48,54)(H,56,57)/t37-/m1/s1
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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


(Mus musculus (Mouse))
BDBM50369222
PNG
(CHEMBL1907789)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:25.25,c:28,31|
Show InChI InChI=1S/C46H42Cl2N6O8S/c1-53(43(59)18-26-7-14-36(47)37(48)17-26)38(25-54-15-2-3-16-54)27-5-4-6-28(19-27)51-42(58)24-49-41(57)23-50-46(63)52-29-8-11-32(35(20-29)45(60)61)44-33-12-9-30(55)21-39(33)62-40-22-31(56)10-13-34(40)44/h4-14,17,19-22,38,55-56H,2-3,15-16,18,23-25H2,1H3,(H,49,57)(H,50,63)(H,51,58)(H,60,61)/t38-/m1/s1
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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


(Mus musculus (Mouse))
BDBM50274213
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(F)c1 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
Show InChI InChI=1S/C30H33FN2O4/c1-32(25(35)10-7-18-3-2-4-21(31)15-18)22-11-12-30(36)24-16-20-8-9-23(34)27-26(20)29(30,28(22)37-27)13-14-33(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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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
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225254
PNG
(CHEMBL610531)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(=C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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TBA

Curated by ChEMBL




J Med Chem 27: 1718-23 (1984)


BindingDB Entry DOI: 10.7270/Q2J105CX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50274775
PNG
(CHEMBL457735 | N-hexyl-[(5R,6R)-17-(cyclopropylmet...)
Show SMILES CCCCCCN[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r,TLB:9:10:14.30.13:23.25.24,THB:11:10:14.30.13:23.25.24|
Show InChI InChI=1S/C26H38N2O3/c1-2-3-4-5-13-27-19-10-11-26(30)21-15-18-8-9-20(29)23-22(18)25(26,24(19)31-23)12-14-28(21)16-17-6-7-17/h8-9,17,19,21,24,27,29-30H,2-7,10-16H2,1H3/t19-,21-,24+,25+,26-/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


(Mus musculus (Mouse))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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 2.35n/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


(Mus musculus (Mouse))
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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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
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50369571
PNG
(CHEMBL1790710)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C33H47N7O9/c1-18(2)13-24(31(47)39-26(17-41)29(35)45)38-32(48)25(15-20-7-5-4-6-8-20)37-27(44)16-36-33(49)28(19(3)42)40-30(46)23(34)14-21-9-11-22(43)12-10-21/h4-12,18-19,23-26,28,41-43H,13-17,34H2,1-3H3,(H2,35,45)(H,36,49)(H,37,44)(H,38,48)(H,39,47)(H,40,46)/t19-,23+,24+,25+,26+,28-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



University of Northern Colorado

Curated by ChEMBL


Assay Description
Opioid receptor activity was evaluated using mouse vas deferens (MVD) assay


J Med Chem 43: 2586-90 (2000)


BindingDB Entry DOI: 10.7270/Q2JQ11Q1
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL




J Med Chem 35: 4325-9 (1992)


BindingDB Entry DOI: 10.7270/Q2DF6RTZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50035474
PNG
(CHEMBL48344 | N-[1-(4-Amino-phenyl)-2-pyrrolidin-1...)
Show SMILES CN(C(CN1CCCC1)c1ccc(N)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)13-15-4-9-18(22)19(23)12-15)20(14-26-10-2-3-11-26)16-5-7-17(24)8-6-16/h4-9,12,20H,2-3,10-11,13-14,24H2,1H3
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n/an/a 4.5n/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
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225254
PNG
(CHEMBL610531)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(=C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1718-23 (1984)


BindingDB Entry DOI: 10.7270/Q2J105CX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50006994
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES Cl.CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C23H26Cl2N2O.ClH/c1-26(23(28)13-16-8-9-19(24)20(25)12-16)21-14-17-6-2-3-7-18(17)15-22(21)27-10-4-5-11-27;/h2-3,6-9,12,21-22H,4-5,10-11,13-15H2,1H3;1H/t21-,22-;/m1./s1
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n/an/a 5.20n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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 5.40n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50248793
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-e...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C29H32N2O4/c32-22-10-9-20-16-23-29(34)13-12-21(30-24(33)11-8-18-4-2-1-3-5-18)27-28(29,25(20)26(22)35-27)14-15-31(23)17-19-6-7-19/h1-5,8-11,19,21,23,27,32,34H,6-7,12-17H2,(H,30,33)/b11-8+/t21-,23-,27+,28+,29-/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for kappa opioid receptor mediated agonistic effect in mouse vas deferens(MVD) preparations


Bioorg Med Chem Lett 6: 167-172 (1996)


Article DOI: 10.1016/0960-894X(95)00583-F
BindingDB Entry DOI: 10.7270/Q2QJ7H83
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50369224
PNG
(CHEMBL1907787)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:33.33,c:36,39|
Show InChI InChI=1S/C50H48Cl2N8O10S/c1-59(47(67)18-28-7-14-38(51)39(52)17-28)40(27-60-15-2-3-16-60)29-5-4-6-30(19-29)57-46(66)26-55-44(64)24-53-43(63)23-54-45(65)25-56-50(71)58-31-8-11-34(37(20-31)49(68)69)48-35-12-9-32(61)21-41(35)70-42-22-33(62)10-13-36(42)48/h4-14,17,19-22,40,61-62H,2-3,15-16,18,23-27H2,1H3,(H,53,63)(H,54,65)(H,55,64)(H,56,71)(H,57,66)(H,68,69)/t40-/m1/s1
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n/an/a 6.5n/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
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225846
PNG
(CHEMBL293145)
Show SMILES CCCCOC(=O)\C=C\C(=O)N[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:24:35:15:30.28.29,16:15:35.19.18:30.28.29,31:30:15:35.19.18|
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1868-71 (1986)


BindingDB Entry DOI: 10.7270/Q2D50Q50
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50007000
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m1/s1
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n/an/a 7.30n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50002184
PNG
(CHEMBL415330 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-A...)
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(N)=O
Show InChI InChI=1S/C75H127N25O14/c1-7-45(6)61(71(113)96-54(25-17-35-88-75(84)85)72(114)100-36-18-26-58(100)70(112)95-51(22-12-14-32-77)65(107)97-55(37-43(2)3)67(109)92-50(62(79)104)21-11-13-31-76)99-66(108)53(24-16-34-87-74(82)83)93-64(106)52(23-15-33-86-73(80)81)94-68(110)56(38-44(4)5)98-69(111)57(40-46-19-9-8-10-20-46)91-60(103)42-89-59(102)41-90-63(105)49(78)39-47-27-29-48(101)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,101H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H2,79,104)(H,89,102)(H,90,105)(H,91,103)(H,92,109)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,107)(H,98,111)(H,99,108)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL




J Med Chem 33: 1874-9 (1990)


BindingDB Entry DOI: 10.7270/Q2FB51XH
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 115-20 (1984)


BindingDB Entry DOI: 10.7270/Q2DB842C
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM21025
PNG
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
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TBA

Curated by ChEMBL




J Med Chem 27: 115-20 (1984)


BindingDB Entry DOI: 10.7270/Q2DB842C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50006999
PNG
(2-(3,4-Dichloro-phenyl)-N-(2-dimethylamino-1,2,3,4...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(2)19-11-9-15-6-4-5-7-16(15)21(19)25(3)20(26)13-14-8-10-17(22)18(23)12-14/h4-8,10,12,19,21H,9,11,13H2,1-3H3/t19-,21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225254
PNG
(CHEMBL610531)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(=C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1718-23 (1984)


BindingDB Entry DOI: 10.7270/Q2J105CX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50050755
PNG
(5-{3-[4-(1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methy...)
Show SMILES CN(C(CN1CCCC1)c1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |(-1.69,-15.08,;-1.72,-13.54,;-.39,-12.75,;.98,-13.51,;1.38,-15.03,;2.93,-15.2,;3.25,-16.71,;1.9,-17.5,;.75,-16.45,;-.43,-11.21,;.88,-10.43,;.85,-8.89,;-.49,-8.13,;-.55,-6.56,;1.03,-6.56,;1.06,-8.09,;2.36,-5.76,;3.7,-6.5,;3.73,-8.04,;5.08,-8.78,;6.4,-7.97,;6.35,-6.43,;5.01,-5.7,;6.33,-4.88,;7.68,-4.09,;4.99,-4.13,;7.74,-8.71,;7.77,-10.25,;6.46,-11.04,;6.5,-12.58,;7.86,-13.31,;7.89,-14.85,;9.17,-12.52,;9.12,-10.98,;10.43,-10.19,;10.39,-8.65,;12.1,-7.77,;12.19,-5.87,;13.9,-4.99,;10.59,-4.83,;8.89,-5.71,;8.79,-7.6,;-1.82,-8.95,;-1.79,-10.48,;-3.07,-12.81,;-3.1,-11.27,;-4.39,-13.6,;-5.73,-12.87,;-5.76,-11.31,;-7.13,-10.59,;-8.44,-11.38,;-9.78,-10.64,;-8.41,-12.92,;-9.73,-13.72,;-7.06,-13.67,)|
Show InChI InChI=1S/C42H36Cl2N4O6S/c1-47(39(51)19-24-4-15-34(43)35(44)18-24)36(23-48-16-2-3-17-48)25-5-7-26(8-6-25)45-42(55)46-27-9-12-30(33(20-27)41(52)53)40-31-13-10-28(49)21-37(31)54-38-22-29(50)11-14-32(38)40/h4-15,18,20-22,36,49H,2-3,16-17,19,23H2,1H3,(H,52,53)(H2,45,46,55)
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n/an/a 13n/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
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225849
PNG
(CHEMBL301654)
Show SMILES CCOC(=O)\C=C\C(=O)N[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:22:33:13:28.26.27,14:13:33.17.16:28.26.27,29:28:13:33.17.16|
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1868-71 (1986)


BindingDB Entry DOI: 10.7270/Q2D50Q50
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50274015
PNG
(CHEMBL459978 | N-[(5R,6R)-17-(Cyclopropylmethyl)-4...)
Show SMILES CCCCCC(=O)N(C)C1CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r,TLB:11:12:16.33.15:26.28.27,THB:13:12:16.33.15:26.28.27|
Show InChI InChI=1S/C28H40N2O4/c1-4-5-6-7-23(31)29(2)20-12-13-28(32)22-16-19-10-11-21(33-3)25-24(19)27(28,26(20)34-25)14-15-30(22)17-18-8-9-18/h10-11,18,20,22,26,32H,4-9,12-17H2,1-3H3/t20?,22-,26+,27+,28-/m1/s1
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n/an/a 15n/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
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225254
PNG
(CHEMBL610531)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5C6(CC(=C)C(=O)O6)CCC1(O)[C@@]5(CCN2CC1CC1)c34 |r,THB:26:25:20:30.3.2|
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1718-23 (1984)


BindingDB Entry DOI: 10.7270/Q2J105CX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50274721
PNG
((5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-6-hexylox...)
Show SMILES CCCCCCO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r,TLB:9:10:14.30.13:23.25.24,THB:11:10:14.30.13:23.25.24|
Show InChI InChI=1S/C26H37NO4/c1-2-3-4-5-14-30-20-10-11-26(29)21-15-18-8-9-19(28)23-22(18)25(26,24(20)31-23)12-13-27(21)16-17-6-7-17/h8-9,17,20-21,24,28-29H,2-7,10-16H2,1H3/t20-,21-,24+,25+,26-/m1/s1
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n/an/a 16n/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


(Mus musculus (Mouse))
BDBM50274176
PNG
(CHEMBL523151 | 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)Cc1ccc(Cl)c(Cl)c1 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
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-/m1/s1
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n/an/a 17n/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
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50010703
PNG
(CHEMBL443068 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Cys-A...)
Show SMILES CC(C)C[C@H](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)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C69H112N24O14S2/c1-38(2)30-48(90-63(104)50(33-40-14-6-5-7-15-40)84-55(96)35-82-54(95)34-83-57(98)43(71)32-41-21-23-42(94)24-22-41)61(102)86-45(17-10-26-79-67(73)74)58(99)85-46(18-11-27-80-68(75)76)60(101)92-52-37-109-108-36-51(56(72)97)91-62(103)49(31-39(3)4)89-59(100)44(16-8-9-25-70)87-65(106)53-20-13-29-93(53)66(107)47(88-64(52)105)19-12-28-81-69(77)78/h5-7,14-15,21-24,38-39,43-53,94H,8-13,16-20,25-37,70-71H2,1-4H3,(H2,72,97)(H,82,95)(H,83,98)(H,84,96)(H,85,99)(H,86,102)(H,87,106)(H,88,105)(H,89,100)(H,90,104)(H,91,103)(H,92,101)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 20n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL




J Med Chem 33: 1874-9 (1990)


BindingDB Entry DOI: 10.7270/Q2FB51XH
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50010701
PNG
(CHEMBL410616 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-D-Cys...)
Show SMILES CC(C)C[C@H](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)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C69H112N24O14S2/c1-38(2)30-48(90-63(104)50(33-40-14-6-5-7-15-40)84-55(96)35-82-54(95)34-83-57(98)43(71)32-41-21-23-42(94)24-22-41)61(102)86-45(17-10-26-79-67(73)74)58(99)85-46(18-11-27-80-68(75)76)60(101)92-52-37-109-108-36-51(56(72)97)91-62(103)49(31-39(3)4)89-59(100)44(16-8-9-25-70)87-65(106)53-20-13-29-93(53)66(107)47(88-64(52)105)19-12-28-81-69(77)78/h5-7,14-15,21-24,38-39,43-53,94H,8-13,16-20,25-37,70-71H2,1-4H3,(H2,72,97)(H,82,95)(H,83,98)(H,84,96)(H,85,99)(H,86,102)(H,87,106)(H,88,105)(H,89,100)(H,90,104)(H,91,103)(H,92,101)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 20n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL




J Med Chem 33: 1874-9 (1990)


BindingDB Entry DOI: 10.7270/Q2FB51XH
More data for this
Ligand-Target Pair
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