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PubMed code 15482950

Compile data set for download or QSAR
Found 17 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))
BDBM50007377
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyr...)
Show SMILES CN(C(CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1
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
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0.0400n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155498
PNG
((S)-3-(3,4-Dichloro-phenyl)-1-[(S)-2-((S)-3-hydrox...)
Show SMILES O[C@H]1CCN(C[C@@H](N2CC=CC[C@@H](c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc2)C1 |c:9|
Show InChI InChI=1S/C24H26Cl2N2O2/c25-21-10-9-18(14-22(21)26)20-8-4-5-12-28(24(20)30)23(17-6-2-1-3-7-17)16-27-13-11-19(29)15-27/h1-7,9-10,14,19-20,23,29H,8,11-13,15-16H2/t19-,20-,23+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155494
PNG
(3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...)
Show SMILES Clc1ccc(cc1Cl)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:11|
Show InChI InChI=1S/C24H26Cl2N2O/c25-21-12-11-19(16-22(21)26)20-10-4-5-15-28(24(20)29)23(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,20,23H,6-7,10,13-15,17H2
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0.340n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155495
PNG
(1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-(4-trifluor...)
Show SMILES FC(F)(F)c1ccc(cc1)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:13|
Show InChI InChI=1S/C25H27F3N2O/c26-25(27,28)21-13-11-19(12-14-21)22-10-4-5-17-30(24(22)31)23(18-29-15-6-7-16-29)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2
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0.720n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155497
PNG
(3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-...)
Show SMILES Clc1ccc(cc1)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:10|
Show InChI InChI=1S/C24H27ClN2O/c25-21-13-11-19(12-14-21)22-10-4-5-17-27(24(22)28)23(18-26-15-6-7-16-26)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2
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2n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155500
PNG
(3-(3,4-Dichloro-phenoxy)-1-(1-phenyl-2-pyrrolidin-...)
Show SMILES Clc1ccc(OC2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1Cl |c:8|
Show InChI InChI=1S/C24H26Cl2N2O2/c25-20-12-11-19(16-21(20)26)30-23-10-4-5-15-28(24(23)29)22(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,22-23H,6-7,10,13-15,17H2
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2.60n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155496
PNG
((S)-3-(3,4-Dichloro-phenyl)-1-((S)-1-phenyl-2-pyrr...)
Show SMILES Clc1ccc(cc1Cl)[C@@H]1CC=CCN([C@H](CN2CCCC2)c2ccccc2)C1=O |c:11|
Show InChI InChI=1S/C24H26Cl2N2O/c25-21-12-11-19(16-22(21)26)20-10-4-5-15-28(24(20)29)23(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,20,23H,6-7,10,13-15,17H2/t20-,23+/m0/s1
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12n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155493
PNG
((R)-3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolid...)
Show SMILES Clc1ccc(cc1Cl)[C@H]1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:11|
Show InChI InChI=1S/C24H26Cl2N2O/c25-21-12-11-19(16-22(21)26)20-10-4-5-15-28(24(20)29)23(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,20,23H,6-7,10,13-15,17H2/t20-,23?/m1/s1
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17n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155492
PNG
(3-(4-Methoxy-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl...)
Show SMILES COc1ccc(cc1)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:11|
Show InChI InChI=1S/C25H30N2O2/c1-29-22-14-12-20(13-15-22)23-11-5-6-18-27(25(23)28)24(19-26-16-7-8-17-26)21-9-3-2-4-10-21/h2-6,9-10,12-15,23-24H,7-8,11,16-19H2,1H3
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22n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50007377
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyr...)
Show SMILES CN(C(CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1
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
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24n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Delta opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155490
PNG
((R)-3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...)
Show SMILES Clc1ccc(cc1)[C@H]1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:10|
Show InChI InChI=1S/C24H27ClN2O/c25-21-13-11-19(12-14-21)22-10-4-5-17-27(24(22)28)23(18-26-15-6-7-16-26)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2/t22-,23?/m1/s1
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35n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50007377
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyr...)
Show SMILES CN(C(CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1
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
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53n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Mu opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50155494
PNG
(3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...)
Show SMILES Clc1ccc(cc1Cl)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:11|
Show InChI InChI=1S/C24H26Cl2N2O/c25-21-12-11-19(16-22(21)26)20-10-4-5-15-28(24(20)29)23(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,20,23H,6-7,10,13-15,17H2
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370n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Delta opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155499
PNG
((R)-3-(4-Methoxy-phenyl)-1-(1-phenyl-2-pyrrolidin-...)
Show SMILES COc1ccc(cc1)[C@H]1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:11|
Show InChI InChI=1S/C25H30N2O2/c1-29-22-14-12-20(13-15-22)23-11-5-6-18-27(25(23)28)24(19-26-16-7-8-17-26)21-9-3-2-4-10-21/h2-6,9-10,12-15,23-24H,7-8,11,16-19H2,1H3/t23-,24?/m1/s1
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800n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50155495
PNG
(1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-(4-trifluor...)
Show SMILES FC(F)(F)c1ccc(cc1)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:13|
Show InChI InChI=1S/C25H27F3N2O/c26-25(27,28)21-13-11-19(12-14-21)22-10-4-5-17-30(24(22)31)23(18-29-15-6-7-16-29)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2
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1.00E+3n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Delta opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50155494
PNG
(3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...)
Show SMILES Clc1ccc(cc1Cl)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:11|
Show InChI InChI=1S/C24H26Cl2N2O/c25-21-12-11-19(16-22(21)26)20-10-4-5-15-28(24(20)29)23(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,20,23H,6-7,10,13-15,17H2
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1.00E+3n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Mu opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50155491
PNG
(1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-[3-(pyrroli...)
Show SMILES O=C1C(CC=CCN1C(CN1CCCC1)c1ccccc1)c1cccc(c1)S(=O)(=O)N1CCCC1 |c:4|
Show InChI InChI=1S/C28H35N3O3S/c32-28-26(24-13-10-14-25(21-24)35(33,34)30-18-8-9-19-30)15-4-5-20-31(28)27(22-29-16-6-7-17-29)23-11-2-1-3-12-23/h1-5,10-14,21,26-27H,6-9,15-20,22H2
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1.90E+3n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Binding affinity for human Kappa opioid receptor


Bioorg Med Chem Lett 14: 5693-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.041
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%