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PubMed code 11495592

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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346474
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
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PubMed
0.450n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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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0.490n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50102811
PNG
(1-[4-Butyl-2-(1-pyrrolidin-1-yl-ethyl)-piperazin-1...)
Show SMILES CCCCN1CCN(C(C1)[C@@H](C)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H33Cl2N3O/c1-3-4-9-25-12-13-27(21(16-25)17(2)26-10-5-6-11-26)22(28)15-18-7-8-19(23)20(24)14-18/h7-8,14,17,21H,3-6,9-13,15-16H2,1-2H3/t17-,21?/m1/s1
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134n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50102806
PNG
(1-[4-Butyl-2-(1-pyrrolidin-1-yl-ethyl)-piperazin-1...)
Show SMILES CCCCN1CCN(C(C1)[C@H](C)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H33Cl2N3O/c1-3-4-9-25-12-13-27(21(16-25)17(2)26-10-5-6-11-26)22(28)15-18-7-8-19(23)20(24)14-18/h7-8,14,17,21H,3-6,9-13,15-16H2,1-2H3/t17-,21?/m0/s1
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237n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50102806
PNG
(1-[4-Butyl-2-(1-pyrrolidin-1-yl-ethyl)-piperazin-1...)
Show SMILES CCCCN1CCN(C(C1)[C@H](C)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H33Cl2N3O/c1-3-4-9-25-12-13-27(21(16-25)17(2)26-10-5-6-11-26)22(28)15-18-7-8-19(23)20(24)14-18/h7-8,14,17,21H,3-6,9-13,15-16H2,1-2H3/t17-,21?/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50102814
PNG
(2-(3,4-Dichloro-phenyl)-1-[4-phenyl-2-(1-pyrrolidi...)
Show SMILES C[C@H](C1CN(CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H29Cl2N3O/c1-18(27-11-5-6-12-27)23-17-28(20-7-3-2-4-8-20)13-14-29(23)24(30)16-19-9-10-21(25)22(26)15-19/h2-4,7-10,15,18,23H,5-6,11-14,16-17H2,1H3/t18-,23?/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50102811
PNG
(1-[4-Butyl-2-(1-pyrrolidin-1-yl-ethyl)-piperazin-1...)
Show SMILES CCCCN1CCN(C(C1)[C@@H](C)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H33Cl2N3O/c1-3-4-9-25-12-13-27(21(16-25)17(2)26-10-5-6-11-26)22(28)15-18-7-8-19(23)20(24)14-18/h7-8,14,17,21H,3-6,9-13,15-16H2,1-2H3/t17-,21?/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50102814
PNG
(2-(3,4-Dichloro-phenyl)-1-[4-phenyl-2-(1-pyrrolidi...)
Show SMILES C[C@H](C1CN(CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H29Cl2N3O/c1-18(27-11-5-6-12-27)23-17-28(20-7-3-2-4-8-20)13-14-29(23)24(30)16-19-9-10-21(25)22(26)15-19/h2-4,7-10,15,18,23H,5-6,11-14,16-17H2,1H3/t18-,23?/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50102813
PNG
(2-(3,4-Dichloro-phenyl)-1-[4-phenyl-2-(1-pyrrolidi...)
Show SMILES C[C@@H](C1CN(CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H29Cl2N3O/c1-18(27-11-5-6-12-27)23-17-28(20-7-3-2-4-8-20)13-14-29(23)24(30)16-19-9-10-21(25)22(26)15-19/h2-4,7-10,15,18,23H,5-6,11-14,16-17H2,1H3/t18-,23?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50102813
PNG
(2-(3,4-Dichloro-phenyl)-1-[4-phenyl-2-(1-pyrrolidi...)
Show SMILES C[C@@H](C1CN(CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H29Cl2N3O/c1-18(27-11-5-6-12-27)23-17-28(20-7-3-2-4-8-20)13-14-29(23)24(30)16-19-9-10-21(25)22(26)15-19/h2-4,7-10,15,18,23H,5-6,11-14,16-17H2,1H3/t18-,23?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%