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PubMed code 17988766

Compile data set for download or QSAR
Found 26 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
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265433
PNG
(1-Isobutyl-4-phenylpiperidine-4-carbonitrile | CHE...)
Show SMILES CC(C)CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C16H22N2/c1-14(2)12-18-10-8-16(13-17,9-11-18)15-6-4-3-5-7-15/h3-7,14H,8-12H2,1-2H3
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0.350n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265436
PNG
(1-Phenylpropyl-4-phenylpiperidine-4-carbonitrile |...)
Show SMILES N#CC1(CCN(CCCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C21H24N2/c22-18-21(20-11-5-2-6-12-20)13-16-23(17-14-21)15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12H,7,10,13-17H2
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0.380n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265434
PNG
(1-Benzyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES N#CC1(CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C19H20N2/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10H,11-15H2
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0.410n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265407
PNG
(1-Propyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES CCCN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C15H20N2/c1-2-10-17-11-8-15(13-16,9-12-17)14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3
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1.70n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265406
PNG
(1-Allyl-4-phenylpiperidine-4-carbonitrile | CHEMBL...)
Show SMILES C=CCN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C15H18N2/c1-2-10-17-11-8-15(13-16,9-12-17)14-6-4-3-5-7-14/h2-7H,1,8-12H2
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2.20n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265435
PNG
(1-Phenylethyl-4-phenylpiperidine-4-carbonitrile | ...)
Show SMILES N#CC1(CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C20H22N2/c21-17-20(19-9-5-2-6-10-19)12-15-22(16-13-20)14-11-18-7-3-1-4-8-18/h1-10H,11-16H2
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3.30n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265432
PNG
(1-(2-Methylallyl)-4-phenylpiperidine-4-carbonitril...)
Show SMILES CC(=C)CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C16H20N2/c1-14(2)12-18-10-8-16(13-17,9-11-18)15-6-4-3-5-7-15/h3-7H,1,8-12H2,2H3
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3.70n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109389
PNG
(1-Phenethyl-piperidine | 1-phenethylpiperidine | C...)
Show SMILES C(Cc1ccccc1)N1CCCCC1
Show InChI InChI=1S/C13H19N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1,3-4,7-8H,2,5-6,9-12H2
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30n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265437
PNG
(1-Phenylbutyl-4-phenylpiperidine-4-carbonitrile | ...)
Show SMILES N#CC1(CCN(CCCCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H26N2/c23-19-22(21-12-5-2-6-13-21)14-17-24(18-15-22)16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13H,7-8,11,14-18H2
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49n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265405
PNG
(1-Methyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
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113n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109388
PNG
(1-(2-phenylethyl)-4-(2-pyridyl)piperazine | 1-Phen...)
Show SMILES C(Cc1ccccc1)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C17H21N3/c1-2-6-16(7-3-1)9-11-19-12-14-20(15-13-19)17-8-4-5-10-18-17/h1-8,10H,9,11-15H2
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322n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50265432
PNG
(1-(2-Methylallyl)-4-phenylpiperidine-4-carbonitril...)
Show SMILES CC(=C)CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C16H20N2/c1-14(2)12-18-10-8-16(13-17,9-11-18)15-6-4-3-5-7-15/h3-7H,1,8-12H2,2H3
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5.00E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50265434
PNG
(1-Benzyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES N#CC1(CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C19H20N2/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10H,11-15H2
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5.90E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50265437
PNG
(1-Phenylbutyl-4-phenylpiperidine-4-carbonitrile | ...)
Show SMILES N#CC1(CCN(CCCCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H26N2/c23-19-22(21-12-5-2-6-13-21)14-17-24(18-15-22)16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13H,7-8,11,14-18H2
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9.80E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50265437
PNG
(1-Phenylbutyl-4-phenylpiperidine-4-carbonitrile | ...)
Show SMILES N#CC1(CCN(CCCCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H26N2/c23-19-22(21-12-5-2-6-13-21)14-17-24(18-15-22)16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13H,7-8,11,14-18H2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50265406
PNG
(1-Allyl-4-phenylpiperidine-4-carbonitrile | CHEMBL...)
Show SMILES C=CCN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C15H18N2/c1-2-10-17-11-8-15(13-16,9-12-17)14-6-4-3-5-7-14/h2-7H,1,8-12H2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265437
PNG
(1-Phenylbutyl-4-phenylpiperidine-4-carbonitrile | ...)
Show SMILES N#CC1(CCN(CCCCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H26N2/c23-19-22(21-12-5-2-6-13-21)14-17-24(18-15-22)16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13H,7-8,11,14-18H2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50265405
PNG
(1-Methyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50265405
PNG
(1-Methyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265432
PNG
(1-(2-Methylallyl)-4-phenylpiperidine-4-carbonitril...)
Show SMILES CC(=C)CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C16H20N2/c1-14(2)12-18-10-8-16(13-17,9-11-18)15-6-4-3-5-7-15/h3-7H,1,8-12H2,2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50265432
PNG
(1-(2-Methylallyl)-4-phenylpiperidine-4-carbonitril...)
Show SMILES CC(=C)CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C16H20N2/c1-14(2)12-18-10-8-16(13-17,9-11-18)15-6-4-3-5-7-15/h3-7H,1,8-12H2,2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265434
PNG
(1-Benzyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES N#CC1(CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C19H20N2/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10H,11-15H2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265405
PNG
(1-Methyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50265406
PNG
(1-Allyl-4-phenylpiperidine-4-carbonitrile | CHEMBL...)
Show SMILES C=CCN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C15H18N2/c1-2-10-17-11-8-15(13-16,9-12-17)14-6-4-3-5-7-14/h2-7H,1,8-12H2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50265434
PNG
(1-Benzyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES N#CC1(CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C19H20N2/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10H,11-15H2
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265406
PNG
(1-Allyl-4-phenylpiperidine-4-carbonitrile | CHEMBL...)
Show SMILES C=CCN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C15H18N2/c1-2-10-17-11-8-15(13-16,9-12-17)14-6-4-3-5-7-14/h2-7H,1,8-12H2
PDB

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KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%