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PubMed code 18674898

Compile data set for download or QSAR
Found 35 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


(Homo sapiens (Human))
BDBM50272532
PNG
(4-(4-(2-(5-chloro-2-oxobenzo[d]oxazol-3(2H)-yl)ace...)
Show SMILES OC(=O)c1ccc(cc1O)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C25H27ClN4O8S/c26-16-3-6-22-20(11-16)30(25(35)38-22)15-23(32)29-10-9-28(14-17(29)13-27-7-1-2-8-27)39(36,37)18-4-5-19(24(33)34)21(31)12-18/h3-6,11-12,17,31H,1-2,7-10,13-15H2,(H,33,34)
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n/an/an/an/a 7.90E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272197
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-phenyl-...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H30Cl2N4O/c1-27(20-9-10-22(25)23(26)15-20)18-24(31)30-14-13-29(19-7-3-2-4-8-19)17-21(30)16-28-11-5-6-12-28/h2-4,7-10,15,21H,5-6,11-14,16-18H2,1H3
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n/an/an/an/a 1.30n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272497
PNG
(3-(2-(4-(2-bromo-3,4-dimethoxyphenylsulfonyl)-2-(p...)
Show SMILES COc1ccc(c(Br)c1OC)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C26H30BrClN4O7S/c1-37-21-7-8-22(24(27)25(21)38-2)40(35,36)30-11-12-31(18(15-30)14-29-9-3-4-10-29)23(33)16-32-19-13-17(28)5-6-20(19)39-26(32)34/h5-8,13,18H,3-4,9-12,14-16H2,1-2H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272372
PNG
(2-(naphthalen-1-yl)-1-(4-phenyl-2-(pyrrolidin-1-yl...)
Show SMILES O=C(Cc1cccc2ccccc12)N1CCN(CC1CN1CCCC1)c1ccccc1
Show InChI InChI=1S/C27H31N3O/c31-27(19-23-11-8-10-22-9-4-5-14-26(22)23)30-18-17-29(24-12-2-1-3-13-24)21-25(30)20-28-15-6-7-16-28/h1-5,8-14,25H,6-7,15-21H2
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n/an/an/an/a 1.60n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272371
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-(methyl...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)S(C)(=O)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H28Cl2N4O3S/c1-22(15-5-6-17(20)18(21)11-15)14-19(26)25-10-9-24(29(2,27)28)13-16(25)12-23-7-3-4-8-23/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3
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n/an/an/an/a 3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272293
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-isonico...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)C(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H29Cl2N5O2/c1-28(19-4-5-21(25)22(26)14-19)17-23(32)31-13-12-30(24(33)18-6-8-27-9-7-18)16-20(31)15-29-10-2-3-11-29/h4-9,14,20H,2-3,10-13,15-17H2,1H3
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n/an/an/an/a 630n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272253
PNG
(4-(2-((3,4-dichlorophenyl)(methyl)amino)acetyl)-N-...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)C(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H31Cl2N5O2/c1-29(20-9-10-22(26)23(27)15-20)18-24(33)32-14-13-31(17-21(32)16-30-11-5-6-12-30)25(34)28-19-7-3-2-4-8-19/h2-4,7-10,15,21H,5-6,11-14,16-18H2,1H3,(H,28,34)
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n/an/an/an/a 4.00E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272475
PNG
(5-chloro-3-(2-(4-(4-methoxyphenylsulfonyl)-2-(pyrr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C25H29ClN4O6S/c1-35-20-5-7-21(8-6-20)37(33,34)28-12-13-29(19(16-28)15-27-10-2-3-11-27)24(31)17-30-22-14-18(26)4-9-23(22)36-25(30)32/h4-9,14,19H,2-3,10-13,15-17H2,1H3
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n/an/an/an/a 2.00E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272445
PNG
(3-(2-(4-(2-bromophenylsulfonyl)-2-(pyrrolidin-1-yl...)
Show SMILES Clc1ccc2oc(=O)n(CC(=O)N3CCN(CC3CN3CCCC3)S(=O)(=O)c3ccccc3Br)c2c1
Show InChI InChI=1S/C24H26BrClN4O5S/c25-19-5-1-2-6-22(19)36(33,34)28-11-12-29(18(15-28)14-27-9-3-4-10-27)23(31)16-30-20-13-17(26)7-8-21(20)35-24(30)32/h1-2,5-8,13,18H,3-4,9-12,14-16H2
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n/an/an/an/a 2.00E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272373
PNG
(2-(5-chlorobenzo[b]thiophen-3-yl)-1-(4-phenyl-2-(p...)
Show SMILES Clc1ccc2scc(CC(=O)N3CCN(CC3CN3CCCC3)c3ccccc3)c2c1
Show InChI InChI=1S/C25H28ClN3OS/c26-20-8-9-24-23(15-20)19(18-31-24)14-25(30)29-13-12-28(21-6-2-1-3-7-21)17-22(29)16-27-10-4-5-11-27/h1-3,6-9,15,18,22H,4-5,10-14,16-17H2
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n/an/an/an/a 2n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272324
PNG
(1-(4-(3-chlorophenylsulfonyl)-2-(pyrrolidin-1-ylme...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)S(=O)(=O)c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H29Cl3N4O3S/c1-28(19-7-8-22(26)23(27)14-19)17-24(32)31-12-11-30(16-20(31)15-29-9-2-3-10-29)35(33,34)21-6-4-5-18(25)13-21/h4-8,13-14,20H,2-3,9-12,15-17H2,1H3
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n/an/an/an/a 200n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272292
PNG
(4-(1-(2-((3,4-dichlorophenyl)(methyl)amino)acetyl)...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)C(=O)c1ccc(cc1)C#N)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H29Cl2N5O2/c1-30(21-8-9-23(27)24(28)14-21)18-25(34)33-13-12-32(17-22(33)16-31-10-2-3-11-31)26(35)20-6-4-19(15-29)5-7-20/h4-9,14,22H,2-3,10-13,16-18H2,1H3
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n/an/an/an/a 3.20E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272254
PNG
(1-(4-benzoyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H30Cl2N4O2/c1-28(20-9-10-22(26)23(27)15-20)18-24(32)31-14-13-30(25(33)19-7-3-2-4-8-19)17-21(31)16-29-11-5-6-12-29/h2-4,7-10,15,21H,5-6,11-14,16-18H2,1H3
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n/an/an/an/a 7.90E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272413
PNG
(5-chloro-3-(2-oxo-2-(4-(phenylsulfonyl)-2-(pyrroli...)
Show SMILES Clc1ccc2oc(=O)n(CC(=O)N3CCN(CC3CN3CCCC3)S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C24H27ClN4O5S/c25-18-8-9-22-21(14-18)29(24(31)34-22)17-23(30)28-13-12-27(16-19(28)15-26-10-4-5-11-26)35(32,33)20-6-2-1-3-7-20/h1-3,6-9,14,19H,4-5,10-13,15-17H2
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n/an/an/an/a 790n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272412
PNG
(3-(2-oxo-2-(4-(phenylsulfonyl)-2-(pyrrolidin-1-ylm...)
Show SMILES O=C(Cn1c2ccccc2oc1=O)N1CCN(CC1CN1CCCC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H28N4O5S/c29-23(18-28-21-10-4-5-11-22(21)33-24(28)30)27-15-14-26(17-19(27)16-25-12-6-7-13-25)34(31,32)20-8-2-1-3-9-20/h1-5,8-11,19H,6-7,12-18H2
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n/an/an/an/a 1.00E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272326
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-(3-meth...)
Show SMILES COc1cccc(c1)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CN(C)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H32Cl2N4O4S/c1-28(19-8-9-23(26)24(27)14-19)18-25(32)31-13-12-30(17-20(31)16-29-10-3-4-11-29)36(33,34)22-7-5-6-21(15-22)35-2/h5-9,14-15,20H,3-4,10-13,16-18H2,1-2H3
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n/an/an/an/a 79n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272499
PNG
(CHEMBL525823 | N-(4-(4-(2-(5-chloro-2-oxobenzo[d]o...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C26H30ClN5O6S/c1-18(33)28-20-5-7-22(8-6-20)39(36,37)30-12-13-31(21(16-30)15-29-10-2-3-11-29)25(34)17-32-23-14-19(27)4-9-24(23)38-26(32)35/h4-9,14,21H,2-3,10-13,15-17H2,1H3,(H,28,33)
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n/an/an/an/a 1.30E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272374
PNG
(1-(4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-y...)
Show SMILES FC(F)(F)c1nc2ccccc2n1CC(=O)N1CCN(CC1CN1CCCC1)c1ccccc1
Show InChI InChI=1S/C25H28F3N5O/c26-25(27,28)24-29-21-10-4-5-11-22(21)33(24)18-23(34)32-15-14-31(19-8-2-1-3-9-19)17-20(32)16-30-12-6-7-13-30/h1-5,8-11,20H,6-7,12-18H2
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n/an/an/an/a 4n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272198
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-(3,4-di...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)c1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H28Cl2F2N4O/c1-29(17-4-6-20(25)21(26)12-17)16-24(33)32-11-10-31(18-5-7-22(27)23(28)13-18)15-19(32)14-30-8-2-3-9-30/h4-7,12-13,19H,2-3,8-11,14-16H2,1H3
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n/an/an/an/a 6.30n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272531
PNG
(4-(4-(2-(5-chloro-2-oxobenzo[d]oxazol-3(2H)-yl)ace...)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C25H27ClN4O7S/c26-18-5-8-22-21(13-18)30(25(34)37-22)16-23(31)29-12-11-28(15-19(29)14-27-9-1-2-10-27)38(35,36)20-6-3-17(4-7-20)24(32)33/h3-8,13,19H,1-2,9-12,14-16H2,(H,32,33)
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n/an/an/an/a 2.00E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272446
PNG
(5-chloro-3-(2-(4-(2-chloro-5-(trifluoromethyl)phen...)
Show SMILES FC(F)(F)c1ccc(Cl)c(c1)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C25H25Cl2F3N4O5S/c26-17-4-6-21-20(12-17)34(24(36)39-21)15-23(35)33-10-9-32(14-18(33)13-31-7-1-2-8-31)40(37,38)22-11-16(25(28,29)30)3-5-19(22)27/h3-6,11-12,18H,1-2,7-10,13-15H2
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n/an/an/an/a 1.00E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272414
PNG
(3-(4-(2-(5-chloro-2-oxobenzo[d]oxazol-3(2H)-yl)ace...)
Show SMILES Clc1ccc2oc(=O)n(CC(=O)N3CCN(CC3CN3CCCC3)S(=O)(=O)c3cccc(c3)C#N)c2c1
Show InChI InChI=1S/C25H26ClN5O5S/c26-19-6-7-23-22(13-19)31(25(33)36-23)17-24(32)30-11-10-29(16-20(30)15-28-8-1-2-9-28)37(34,35)21-5-3-4-18(12-21)14-27/h3-7,12-13,20H,1-2,8-11,15-17H2
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n/an/an/an/a 630n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272411
PNG
(3-(2-oxo-2-(4-phenyl-2-(pyrrolidin-1-ylmethyl)pipe...)
Show SMILES O=C(Cn1c2ccccc2oc1=O)N1CCN(CC1CN1CCCC1)c1ccccc1
Show InChI InChI=1S/C24H28N4O3/c29-23(18-28-21-10-4-5-11-22(21)31-24(28)30)27-15-14-26(19-8-2-1-3-9-19)17-20(27)16-25-12-6-7-13-25/h1-5,8-11,20H,6-7,12-18H2
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n/an/an/an/a 400n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272327
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-(3,4-di...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)S(=O)(=O)c1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H28Cl2F2N4O3S/c1-29(17-4-6-20(25)21(26)12-17)16-24(33)32-11-10-31(15-18(32)14-30-8-2-3-9-30)36(34,35)19-5-7-22(27)23(28)13-19/h4-7,12-13,18H,2-3,8-11,14-16H2,1H3
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n/an/an/an/a 400n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272325
PNG
(1-(4-(4-chlorophenylsulfonyl)-2-(pyrrolidin-1-ylme...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H29Cl3N4O3S/c1-28(19-6-9-22(26)23(27)14-19)17-24(32)31-13-12-30(16-20(31)15-29-10-2-3-11-29)35(33,34)21-7-4-18(25)5-8-21/h4-9,14,20H,2-3,10-13,15-17H2,1H3
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n/an/an/an/a 790n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272255
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-(3,4-di...)
Show SMILES COc1ccc(cc1OC)C(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CN(C)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl2N4O4/c1-30(20-7-8-22(28)23(29)15-20)18-26(34)33-13-12-32(17-21(33)16-31-10-4-5-11-31)27(35)19-6-9-24(36-2)25(14-19)37-3/h6-9,14-15,21H,4-5,10-13,16-18H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50241425
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(2-(pyrrol...)
Show SMILES CN(CC(=O)N1CCCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H27Cl2N3O/c1-22(15-7-8-17(20)18(21)12-15)14-19(25)24-11-3-2-6-16(24)13-23-9-4-5-10-23/h7-8,12,16H,2-6,9-11,13-14H2,1H3
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n/an/an/an/a 3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272295
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-(phenyl...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)S(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H30Cl2N4O3S/c1-27(19-9-10-22(25)23(26)15-19)18-24(31)30-14-13-29(17-20(30)16-28-11-5-6-12-28)34(32,33)21-7-3-2-4-8-21/h2-4,7-10,15,20H,5-6,11-14,16-18H2,1H3
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n/an/an/an/a 250n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272294
PNG
(1-(4-(3-chlorobenzoyl)-2-(pyrrolidin-1-ylmethyl)pi...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)C(=O)c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H29Cl3N4O2/c1-29(20-7-8-22(27)23(28)14-20)17-24(33)32-12-11-31(16-21(32)15-30-9-2-3-10-30)25(34)18-5-4-6-19(26)13-18/h4-8,13-14,21H,2-3,9-12,15-17H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272252
PNG
(1-(4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)pip...)
Show SMILES CN(CC(=O)N1CCN(CC1CN1CCCC1)c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H29Cl3N4O/c1-28(19-7-8-22(26)23(27)14-19)17-24(32)31-12-11-30(20-6-4-5-18(25)13-20)16-21(31)15-29-9-2-3-10-29/h4-8,13-14,21H,2-3,9-12,15-17H2,1H3
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n/an/an/an/a 4n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272196
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(4-(3-meth...)
Show SMILES COc1cccc(c1)N1CCN(C(CN2CCCC2)C1)C(=O)CN(C)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H32Cl2N4O2/c1-28(19-8-9-23(26)24(27)15-19)18-25(32)31-13-12-30(20-6-5-7-22(14-20)33-2)17-21(31)16-29-10-3-4-11-29/h5-9,14-15,21H,3-4,10-13,16-18H2,1-2H3
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n/an/an/an/a 3.20n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272476
PNG
(5-chloro-3-(2-(4-(3,4-dimethoxyphenylsulfonyl)-2-(...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C26H31ClN4O7S/c1-36-23-8-6-20(14-24(23)37-2)39(34,35)29-11-12-30(19(16-29)15-28-9-3-4-10-28)25(32)17-31-21-13-18(27)5-7-22(21)38-26(31)33/h5-8,13-14,19H,3-4,9-12,15-17H2,1-2H3
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n/an/an/an/a 320n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272474
PNG
(5-chloro-3-(2-(4-(3-methoxyphenylsulfonyl)-2-(pyrr...)
Show SMILES COc1cccc(c1)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C25H29ClN4O6S/c1-35-20-5-4-6-21(14-20)37(33,34)28-11-12-29(19(16-28)15-27-9-2-3-10-27)24(31)17-30-22-13-18(26)7-8-23(22)36-25(30)32/h4-8,13-14,19H,2-3,9-12,15-17H2,1H3
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n/an/an/an/a 320n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272444
PNG
(5-chloro-3-(2-oxo-2-(2-(pyrrolidin-1-ylmethyl)-4-(...)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C25H26ClF3N4O5S/c26-18-6-7-22-21(13-18)33(24(35)38-22)16-23(34)32-11-10-31(15-19(32)14-30-8-1-2-9-30)39(36,37)20-5-3-4-17(12-20)25(27,28)29/h3-7,12-13,19H,1-2,8-11,14-16H2
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n/an/an/an/a 2.00E+3n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50272498
PNG
(3-(2-(4-(5-bromo-2-methoxyphenylsulfonyl)-2-(pyrro...)
Show SMILES COc1ccc(Br)cc1S(=O)(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C25H28BrClN4O6S/c1-36-22-6-4-17(26)12-23(22)38(34,35)29-10-11-30(19(15-29)14-28-8-2-3-9-28)24(32)16-31-20-13-18(27)5-7-21(20)37-25(31)33/h4-7,12-13,19H,2-3,8-11,14-16H2,1H3
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n/an/an/an/a 790n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay


Bioorg Med Chem Lett 18: 4470-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.067
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%