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PubMed code 19394833

Compile data set for download or QSAR
Found 9 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


(Cavia porcellus (Guinea pig))
BDBM50259004
PNG
(1'-[4-Fluorobenzyl]-3H-spiro[[2]benzofuran-1,4'pip...)
Show SMILES Fc1ccc(CN2CCC3(CC2)OCc2ccccc32)cc1
Show InChI InChI=1S/C19H20FNO/c20-17-7-5-15(6-8-17)13-21-11-9-19(10-12-21)18-4-2-1-3-16(18)14-22-19/h1-8H,9-14H2
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PubMed
0.180n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50259001
PNG
(1'-(4-Fluorobenzyl)-3-methoxy-3H-spiro[[2]benzofur...)
Show SMILES COC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C20H22FNO2/c1-23-19-17-4-2-3-5-18(17)20(24-19)10-12-22(13-11-20)14-15-6-8-16(21)9-7-15/h2-9,19H,10-14H2,1H3
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0.790n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50258915
PNG
(1'-(4-Fluorobenzyl)-3H-spiro[[2]benzofuran-1,4'-pi...)
Show SMILES Fc1ccc(CN2CCC3(CC2)OC(C#N)c2ccccc32)cc1
Show InChI InChI=1S/C20H19FN2O/c21-16-7-5-15(6-8-16)14-23-11-9-20(10-12-23)18-4-2-1-3-17(18)19(13-22)24-20/h1-8,19H,9-12,14H2
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0.860n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50108659
PNG
(1'-benzyl-3-methoxy-3H-spiro[2-benzofuran-1,4'-pip...)
Show SMILES COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C20H23NO2/c1-22-19-17-9-5-6-10-18(17)20(23-19)11-13-21(14-12-20)15-16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50258916
PNG
(3-Allyl-1'-(4-fluorobenzyl)-3H-spiro[[2]benzofuran...)
Show SMILES Fc1ccc(CN2CCC3(CC2)OC(CC=C)c2ccccc32)cc1
Show InChI InChI=1S/C22H24FNO/c1-2-5-21-19-6-3-4-7-20(19)22(25-21)12-14-24(15-13-22)16-17-8-10-18(23)11-9-17/h2-4,6-11,21H,1,5,12-16H2
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1.40n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50259002
PNG
(1'-(4-Fluorobenzyl)-3H-spiro[[2]benzofuran-1,4'-pi...)
Show SMILES OC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C19H20FNO2/c20-15-7-5-14(6-8-15)13-21-11-9-19(10-12-21)17-4-2-1-3-16(17)18(22)23-19/h1-8,18,22H,9-13H2
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3.30n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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3.90n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50259003
PNG
(1'-(4-Fluorobenzyl)spiro[[2]benzofuran-1,4'-piperi...)
Show SMILES Fc1ccc(CN2CCC3(CC2)OC(=O)c2ccccc32)cc1
Show InChI InChI=1S/C19H18FNO2/c20-15-7-5-14(6-8-15)13-21-11-9-19(10-12-21)17-4-2-1-3-16(17)18(22)23-19/h1-8H,9-13H2
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7.70n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11|
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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61n/an/an/an/an/an/an/an/a



Institut für Pharmazeutische und Medizinische Chemie der Universität Münster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis


Bioorg Med Chem 17: 3630-41 (2009)


Article DOI: 10.1016/j.bmc.2009.03.060
BindingDB Entry DOI: 10.7270/Q2BZ65XT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%