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PubMed code 15713370

Compile data set for download or QSAR
Found 22 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))
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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0.0430n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161317
PNG
(3,4-Dichloro-N-({[(S)-2-((R)-3-hydroxy-pyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@@H](O)C1)c1ccccc1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H25Cl2N3O3/c1-26(21(29)12-25-22(30)16-7-8-18(23)19(24)11-16)20(15-5-3-2-4-6-15)14-27-10-9-17(28)13-27/h2-8,11,17,20,28H,9-10,12-14H2,1H3,(H,25,30)/t17-,20-/m1/s1
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0.830n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161315
PNG
(CHEMBL179627 | N-({[(S)-2-((R)-3-Hydroxy-pyrrolidi...)
Show SMILES COc1ccccc1C(=O)NCC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1
Show InChI InChI=1S/C23H29N3O4/c1-25(22(28)14-24-23(29)19-10-6-7-11-21(19)30-2)20(17-8-4-3-5-9-17)16-26-13-12-18(27)15-26/h3-11,18,20,27H,12-16H2,1-2H3,(H,24,29)/t18-,20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161320
PNG
(3,4-Dichloro-N-{[methyl-((S)-1-phenyl-2-pyrrolidin...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H25Cl2N3O2/c1-26(20(15-27-11-5-6-12-27)16-7-3-2-4-8-16)21(28)14-25-22(29)17-9-10-18(23)19(24)13-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3,(H,25,29)/t20-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161316
PNG
(1-Oxy-benzo[1,2,5]oxadiazole-5-carboxylic acid {[m...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)CNC(=O)c1ccc2[n+]([O-])onc2c1
Show InChI InChI=1S/C22H25N5O4/c1-25(20(15-26-11-5-6-12-26)16-7-3-2-4-8-16)21(28)14-23-22(29)17-9-10-19-18(13-17)24-31-27(19)30/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3,(H,23,29)/t20-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161313
PNG
(CHEMBL178359 | N-{[Methyl-((S)-1-phenyl-2-pyrrolid...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C22H27N3O2/c1-24(21(26)16-23-22(27)19-12-6-3-7-13-19)20(17-25-14-8-9-15-25)18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-17H2,1H3,(H,23,27)/t20-/m1/s1
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6.70n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161314
PNG
(CHEMBL359543 | N-{[Methyl-((S)-1-phenyl-2-pyrrolid...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)CNC(=O)Cc1ccccc1
Show InChI InChI=1S/C23H29N3O2/c1-25(23(28)17-24-22(27)16-19-10-4-2-5-11-19)21(18-26-14-8-9-15-26)20-12-6-3-7-13-20/h2-7,10-13,21H,8-9,14-18H2,1H3,(H,24,27)/t21-/m1/s1
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16.3n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161318
PNG
(3,4-Dichloro-N-({[(S)-2-((R)-3-hydroxy-pyrrolidin-...)
Show SMILES CN(CC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H27Cl2N3O3/c1-26(23(31)17-8-9-19(24)20(25)12-17)15-22(30)27(2)21(16-6-4-3-5-7-16)14-28-11-10-18(29)13-28/h3-9,12,18,21,29H,10-11,13-15H2,1-2H3/t18-,21-/m1/s1
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20n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161311
PNG
(CHEMBL369720 | N-({[(S)-2-((R)-3-Hydroxy-pyrrolidi...)
Show SMILES COc1ccc(cc1)C(=O)NCC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1
Show InChI InChI=1S/C23H29N3O4/c1-25(22(28)14-24-23(29)18-8-10-20(30-2)11-9-18)21(17-6-4-3-5-7-17)16-26-13-12-19(27)15-26/h3-11,19,21,27H,12-16H2,1-2H3,(H,24,29)/t19-,21-/m1/s1
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48n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161312
PNG
(CHEMBL181663 | {[Methyl-(1-phenyl-2-pyrrolidin-1-y...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)CNC(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O3/c1-25(21(17-26-14-8-9-15-26)20-12-6-3-7-13-20)22(27)16-24-23(28)29-18-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3,(H,24,28)/t21-/m1/s1
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84n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161325
PNG
((S)N-{[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-c...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H31N3O2/c1-30(25(21-31-19-11-12-20-31)22-13-5-2-6-14-22)28(33)26(23-15-7-3-8-16-23)29-27(32)24-17-9-4-10-18-24/h2-10,13-18,25-26H,11-12,19-21H2,1H3,(H,29,32)/t25-,26+/m1/s1
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99n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161322
PNG
((RorS){[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33N3O3/c1-31(26(21-32-19-11-12-20-32)24-15-7-3-8-16-24)28(33)27(25-17-9-4-10-18-25)30-29(34)35-22-23-13-5-2-6-14-23/h2-10,13-18,26-27H,11-12,19-22H2,1H3,(H,30,34)/t26-,27+/m1/s1
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138n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161323
PNG
((S){1-[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-c...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C30H35N3O3/c1-32(28(22-33-19-11-12-20-33)26-17-9-4-10-18-26)29(34)27(21-24-13-5-2-6-14-24)31-30(35)36-23-25-15-7-3-8-16-25/h2-10,13-18,27-28H,11-12,19-23H2,1H3,(H,31,35)/t27-,28+/m0/s1
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150n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161319
PNG
((S){[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-car...)
Show SMILES COC(=O)N[C@H](C(=O)N(C)[C@H](CN1CCCC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H29N3O3/c1-25(20(17-26-15-9-10-16-26)18-11-5-3-6-12-18)22(27)21(24-23(28)29-2)19-13-7-4-8-14-19/h3-8,11-14,20-21H,9-10,15-17H2,1-2H3,(H,24,28)/t20-,21+/m1/s1
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178n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161321
PNG
((R,S)2-Formylamino-N-methyl-2-phenyl-N-(1-phenyl-2...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)C(NC=O)c1ccccc1
Show InChI InChI=1S/C22H27N3O2/c1-24(22(27)21(23-17-26)19-12-6-3-7-13-19)20(16-25-14-8-9-15-25)18-10-4-2-5-11-18/h2-7,10-13,17,20-21H,8-9,14-16H2,1H3,(H,23,26)/t20-,21?/m1/s1
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258n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161324
PNG
((RorS){[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33N3O3/c1-31(26(21-32-19-11-12-20-32)24-15-7-3-8-16-24)28(33)27(25-17-9-4-10-18-25)30-29(34)35-22-23-13-5-2-6-14-23/h2-10,13-18,26-27H,11-12,19-22H2,1H3,(H,30,34)/t26-,27-/m1/s1
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856n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity for human kappa opioid receptor was determined by using [3H]-diprenorphine as radioligand


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161316
PNG
(1-Oxy-benzo[1,2,5]oxadiazole-5-carboxylic acid {[m...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)CNC(=O)c1ccc2[n+]([O-])onc2c1
Show InChI InChI=1S/C22H25N5O4/c1-25(20(15-26-11-5-6-12-26)16-7-3-2-4-8-16)21(28)14-23-22(29)17-9-10-19-18(13-17)24-31-27(19)30/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3,(H,23,29)/t20-/m1/s1
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n/an/an/an/a 4.37n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161317
PNG
(3,4-Dichloro-N-({[(S)-2-((R)-3-hydroxy-pyrrolidin-...)
Show SMILES CN([C@H](CN1CC[C@@H](O)C1)c1ccccc1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H25Cl2N3O3/c1-26(21(29)12-25-22(30)16-7-8-18(23)19(24)11-16)20(15-5-3-2-4-6-15)14-27-10-9-17(28)13-27/h2-8,11,17,20,28H,9-10,12-14H2,1H3,(H,25,30)/t17-,20-/m1/s1
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n/an/an/an/a 0.760n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161315
PNG
(CHEMBL179627 | N-({[(S)-2-((R)-3-Hydroxy-pyrrolidi...)
Show SMILES COc1ccccc1C(=O)NCC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1
Show InChI InChI=1S/C23H29N3O4/c1-25(22(28)14-24-23(29)19-10-6-7-11-21(19)30-2)20(17-8-4-3-5-9-17)16-26-13-12-18(27)15-26/h3-11,18,20,27H,12-16H2,1-2H3,(H,24,29)/t18-,20-/m1/s1
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n/an/an/an/a 1.98n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161313
PNG
(CHEMBL178359 | N-{[Methyl-((S)-1-phenyl-2-pyrrolid...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C22H27N3O2/c1-24(21(26)16-23-22(27)19-12-6-3-7-13-19)20(17-25-14-8-9-15-25)18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-17H2,1H3,(H,23,27)/t20-/m1/s1
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n/an/an/an/a 3.85n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161320
PNG
(3,4-Dichloro-N-{[methyl-((S)-1-phenyl-2-pyrrolidin...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H25Cl2N3O2/c1-26(20(15-27-11-5-6-12-27)16-7-3-2-4-8-16)21(28)14-25-22(29)17-9-10-18(23)19(24)13-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3,(H,25,29)/t20-/m1/s1
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n/an/an/an/a 2.25n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50161318
PNG
(3,4-Dichloro-N-({[(S)-2-((R)-3-hydroxy-pyrrolidin-...)
Show SMILES CN(CC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H27Cl2N3O3/c1-26(23(31)17-8-9-19(24)20(25)12-17)15-22(30)27(2)21(16-6-4-3-5-7-16)14-28-11-10-18(29)13-28/h3-9,12,18,21,29H,10-11,13-15H2,1-2H3/t18-,21-/m1/s1
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n/an/an/an/a 41.4n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined


Bioorg Med Chem Lett 15: 1279-82 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.038
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%