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PubMed code 18829333

Compile data set for download or QSAR
Found 28 hits of Enzyme Inhibition Constant Data   
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


(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
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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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
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
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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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
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
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
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
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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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
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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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
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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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
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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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
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
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
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
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
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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n/an/a 0.75n/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
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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n/an/a 0.869n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
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 1.12n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of electric stimulation-induced contraction


Bioorg Med Chem 16: 9188-201 (2008)


Article DOI: 10.1016/j.bmc.2008.09.011
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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n/an/a 1.60n/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
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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n/an/a 2n/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
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
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
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
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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50274774
PNG
(CHEMBL456659 | N-[(5R,6R)-17-(Cyclopropylmethyl)-4...)
Show SMILES CCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r,TLB:10:11:15.31.14:24.26.25,THB:12:11:15.31.14:24.26.25|
Show InChI InChI=1S/C26H36N2O4/c1-2-3-4-5-21(30)27-18-10-11-26(31)20-14-17-8-9-19(29)23-22(17)25(26,24(18)32-23)12-13-28(20)15-16-6-7-16/h8-9,16,18,20,24,29,31H,2-7,10-15H2,1H3,(H,27,30)/t18-,20-,24+,25+,26-/m1/s1
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n/an/a 25n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50274482
PNG
((2E)-N-[(5R,6R)-17-(Cyclopropylmethyl)-4,5-epoxy-1...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1 |r,TLB:4:5:9.24.8:17.19.18,THB:6:5:9.24.8:17.19.18|
Show InChI InChI=1S/C28H32N2O4/c1-29(24(31)8-7-19-10-14-33-17-19)21-9-11-28(32)23-15-20-3-2-4-22-25(20)27(28,26(21)34-22)12-13-30(23)16-18-5-6-18/h2-4,7-8,10,14,17-18,21,23,26,32H,5-6,9,11-13,15-16H2,1H3/b8-7+/t21-,23-,26+,27+,28-/m1/s1
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n/an/a 27.2n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50274402
PNG
((2E)-N-[(5R,6R)-4,5-Epoxy-3,14-dihydroxy-17-methyl...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45)C(=O)\C=C\c1ccoc1 |r,TLB:4:5:9.22.8:18.20.19,THB:6:5:9.22.8:18.20.19|
Show InChI InChI=1S/C25H28N2O5/c1-26-11-10-24-21-16-4-5-18(28)22(21)32-23(24)17(7-9-25(24,30)19(26)13-16)27(2)20(29)6-3-15-8-12-31-14-15/h3-6,8,12,14,17,19,23,28,30H,7,9-11,13H2,1-2H3/b6-3+/t17-,19-,23+,24+,25-/m1/s1
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n/an/a 55n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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n/an/a 145n/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
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%