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BDBM50007344 (S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide(ICI 199441)::(S)-2-(3,4-dichlorophenyl)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide::2-(3,4-Dichloro-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide::2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide::CHEMBL38576::ICI-199441

SMILES: CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=AEJOEPSMZCEYJN-HXUWFJFHSA-N

Data: 9 KI  8 IC50  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50007344   
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


(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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0.0400n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against human Opioid receptor kappa using [3H]-diprenorphine as radio ligand


Bioorg Med Chem Lett 15: 2647-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.020
BindingDB Entry DOI: 10.7270/Q2PR7VH4
More data for this
Ligand-Target Pair
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
BindingDB Entry DOI: 10.7270/Q2QF8SDJ
More data for this
Ligand-Target Pair
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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0.0440n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
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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0.0540n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Delta-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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24n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Delta-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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24n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand


Bioorg Med Chem Lett 15: 2647-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.020
BindingDB Entry DOI: 10.7270/Q2PR7VH4
More data for this
Ligand-Target Pair
Mu-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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53n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand


Bioorg Med Chem Lett 15: 2647-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.020
BindingDB Entry DOI: 10.7270/Q2PR7VH4
More data for this
Ligand-Target Pair
Mu-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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53n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Urotensin II 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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4.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human urotensin2 receptor


Bioorg Med Chem Lett 18: 3716-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.058
BindingDB Entry DOI: 10.7270/Q2RN37NJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
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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n/an/a 1.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against [3H]U-69593 binding at sites of kappa-opioid receptor in guinea pig brain membrane


J Med Chem 37: 2856-64 (1994)


BindingDB Entry DOI: 10.7270/Q2513ZVF
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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n/an/a 2.5n/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
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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n/an/an/an/a 0.400n/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor (unknown origin)


Bioorg Med Chem Lett 18: 3716-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.058
BindingDB Entry DOI: 10.7270/Q2RN37NJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(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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n/an/a 26n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate


Bioorg Med Chem Lett 15: 2647-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.020
BindingDB Entry DOI: 10.7270/Q2PR7VH4
More data for this
Ligand-Target Pair
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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n/an/an/an/a 0.300n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand


Bioorg Med Chem Lett 15: 2647-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.020
BindingDB Entry DOI: 10.7270/Q2PR7VH4
More data for this
Ligand-Target Pair
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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n/an/an/an/a 0.300n/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 18: 3667-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.116
BindingDB Entry DOI: 10.7270/Q2TX3G7F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
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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n/an/a 0.270n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) 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
Delta-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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n/an/a 600n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane


J Med Chem 37: 2856-64 (1994)


BindingDB Entry DOI: 10.7270/Q2513ZVF
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
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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n/an/a 150n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane


J Med Chem 37: 2856-64 (1994)


BindingDB Entry DOI: 10.7270/Q2513ZVF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
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
PDB

UniProtKB/SwissProt

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UniChem

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PubMed
n/an/a 6.90n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the Opioid receptor kappa 1 affinity using guinea pig brain membranes.


J Med Chem 34: 181-9 (1991)


BindingDB Entry DOI: 10.7270/Q27080CR
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
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
PDB

UniProtKB/SwissProt

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UniChem

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PubMed
n/an/a 6.90n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.


J Med Chem 34: 3149-58 (1991)


BindingDB Entry DOI: 10.7270/Q2028S53
More data for this
Ligand-Target Pair