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PubMed code 1846918

Compile data set for download or QSAR
Found 12 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
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50007355
PNG
((S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-methyl-1...)
Show SMILES CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H26Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m1/s1
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n/an/a 6.30n/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.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa 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
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 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.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008845
PNG
(2-(3,4-Dichloro-phenyl)-N-(2,2-dimethyl-1-pyrrolid...)
Show SMILES CN([C@H](CN1CCCC1)C(C)(C)C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H28Cl2N2O/c1-19(2,3)17(13-23-9-5-6-10-23)22(4)18(24)12-14-7-8-15(20)16(21)11-14/h7-8,11,17H,5-6,9-10,12-13H2,1-4H3/t17-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50007361
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-methyl-2-pyr...)
Show SMILES C[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H22Cl2N2O/c1-12(11-20-7-3-4-8-20)19(2)16(21)10-13-5-6-14(17)15(18)9-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3/t12-/m0/s1
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n/an/a 53n/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.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008843
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-methyl-2-pyr...)
Show SMILES C[C@@H]([C@H](C)N1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H24Cl2N2O/c1-12(13(2)21-8-4-5-9-21)20(3)17(22)11-14-6-7-15(18)16(19)10-14/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3/t12-,13-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa 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
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 96n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008847
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES C[C@@H](CN(C)C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
Show InChI InChI=1S/C16H22Cl2N2O/c1-12(20-7-3-4-8-20)11-19(2)16(21)10-13-5-6-14(17)15(18)9-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3/t12-/m0/s1
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n/an/a 1.54E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008846
PNG
(2-(3,4-Dichloro-phenyl)-N-(1,1-dimethyl-2-pyrrolid...)
Show SMILES CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(C)(C)CN1CCCC1
Show InChI InChI=1S/C17H24Cl2N2O/c1-17(2,12-21-8-4-5-9-21)20(3)16(22)11-13-6-7-14(18)15(19)10-13/h6-7,10H,4-5,8-9,11-12H2,1-3H3
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n/an/a 2.06E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
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
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 2.39E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008844
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-methyl-2-pyr...)
Show SMILES C[C@@H]([C@@H](C)N1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H24Cl2N2O/c1-12(13(2)21-8-4-5-9-21)20(3)17(22)11-14-6-7-15(18)16(19)10-14/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3/t12-,13+/m0/s1
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n/an/a 3.41E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008850
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN(CCN1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H20Cl2N2O/c1-18(8-9-19-6-2-3-7-19)15(20)11-12-4-5-13(16)14(17)10-12/h4-5,10H,2-3,6-9,11H2,1H3
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n/an/a 6.12E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50008849
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-methyl-2-pyr...)
Show SMILES C[C@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H22Cl2N2O/c1-12(11-20-7-3-4-8-20)19(2)16(21)10-13-5-6-14(17)15(18)9-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3/t12-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%