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PubMed code 21126878

Compile data set for download or QSAR
Found 21 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))
BDBM50334161
PNG
(1'-(4-fluorobenzyl)-3-(2-fluoroethyl)-3H-spiro[iso...)
Show SMILES FCCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H23F2NO/c22-12-9-20-18-3-1-2-4-19(18)21(25-20)10-13-24(14-11-21)15-16-5-7-17(23)8-6-16/h1-8,20H,9-15H2
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0.570n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334158
PNG
(1'-benzyl-3-(2-fluoroethyl)-3H-spiro[[2]benzofuran...)
Show SMILES FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H24FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h1-9,20H,10-16H2
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0.590n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334163
PNG
(1'-(Cyclohexylmethyl)-3-(2-fluoroethyl)-3H-spiro[[...)
Show SMILES FCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc12
Show InChI InChI=1S/C21H30FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h4-5,8-9,17,20H,1-3,6-7,10-16H2
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0.710n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334166
PNG
(3-(2-Fluoroethyl)-1'-(1-phenylethyl)-3H-spiro[[2]b...)
Show SMILES CC(N1CCC2(CC1)OC(CCF)c1ccccc21)c1ccccc1
Show InChI InChI=1S/C22H26FNO/c1-17(18-7-3-2-4-8-18)24-15-12-22(13-16-24)20-10-6-5-9-19(20)21(25-22)11-14-23/h2-10,17,21H,11-16H2,1H3
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1n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334159
PNG
(CHEMBL1645203 | [2-(1'-Benzyl-3H-spiro[[2]benzofur...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)OCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C28H31NO4S/c1-22-11-13-24(14-12-22)34(30,31)32-20-15-27-25-9-5-6-10-26(25)28(33-27)16-18-29(19-17-28)21-23-7-3-2-4-8-23/h2-14,27H,15-21H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334172
PNG
(3-(2-Fluoroethyl)-1'-(3-methylbut-2-en-1-yl)-3H-sp...)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#7]-1-[#6]-[#6]C2([#6]-[#6]-1)[#8]-[#6](-[#6]-[#6]F)-c1ccccc21
Show InChI InChI=1S/C19H26FNO/c1-15(2)8-12-21-13-9-19(10-14-21)17-6-4-3-5-16(17)18(22-19)7-11-20/h3-6,8,18H,7,9-14H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334160
PNG
(1'-benzyl-3-(2-chloroethyl)-3H-spiro[isobenzofuran...)
Show SMILES ClCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H24ClNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h1-9,20H,10-16H2
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1.60n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334165
PNG
(3-(2-Chloroethyl)-1'-(cyclohexylmethyl)-3H-spiro[[...)
Show SMILES ClCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc12
Show InChI InChI=1S/C21H30ClNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h4-5,8-9,17,20H,1-3,6-7,10-16H2
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2.20n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334168
PNG
(1'-Butyl-3-(2-fluoroethyl)-3H-spiro[[2]benzofuran-...)
Show SMILES CCCCN1CCC2(CC1)OC(CCF)c1ccccc21
Show InChI InChI=1S/C18H26FNO/c1-2-3-12-20-13-9-18(10-14-20)16-7-5-4-6-15(16)17(21-18)8-11-19/h4-7,17H,2-3,8-14H2,1H3
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3.90n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334162
PNG
(2-[1'-(4-Fluorobenzyl)-3H-spiro[[2]benzofuran-1,4'...)
Show SMILES OCCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H24FNO2/c22-17-7-5-16(6-8-17)15-23-12-10-21(11-13-23)19-4-2-1-3-18(19)20(25-21)9-14-24/h1-8,20,24H,9-15H2
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6.20n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
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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6.30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334164
PNG
(2-[1'-(Cyclohexylmethyl)-3H-spiro[[2]benzofuran-1,...)
Show SMILES OCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc12
Show InChI InChI=1S/C21H31NO2/c23-15-10-20-18-8-4-5-9-19(18)21(24-20)11-13-22(14-12-21)16-17-6-2-1-3-7-17/h4-5,8-9,17,20,23H,1-3,6-7,10-16H2
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6.80n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50120467
PNG
(2-[1'-benzylspiro[1,3-dihydroisobenzofuran-1,4'-(h...)
Show SMILES OCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H25NO2/c23-15-10-20-18-8-4-5-9-19(18)21(24-20)11-13-22(14-12-21)16-17-6-2-1-3-7-17/h1-9,20,23H,10-16H2
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14.2n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334170
PNG
(3-(2-Fluoroethyl)-1'-octyl-3H-spiro[[2]benzofuran-...)
Show SMILES CCCCCCCCN1CCC2(CC1)OC(CCF)c1ccccc21
Show InChI InChI=1S/C22H34FNO/c1-2-3-4-5-6-9-16-24-17-13-22(14-18-24)20-11-8-7-10-19(20)21(25-22)12-15-23/h7-8,10-11,21H,2-6,9,12-18H2,1H3
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15n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334171
PNG
(2-(1'-Octyl-3H-spiro[[2]benzofuran-1,4'-piperidin]...)
Show SMILES CCCCCCCCN1CCC2(CC1)OC(CCO)c1ccccc21
Show InChI InChI=1S/C22H35NO2/c1-2-3-4-5-6-9-15-23-16-13-22(14-17-23)20-11-8-7-10-19(20)21(25-22)12-18-24/h7-8,10-11,21,24H,2-6,9,12-18H2,1H3
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22n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334173
PNG
(2-[1'-(1-phenylethyl)-3H-spiro[[2]benzofuran-1,4'-...)
Show SMILES CCCC1OC2(CCN(CC2)C(C)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C23H29NO/c1-3-9-22-20-12-7-8-13-21(20)23(25-22)14-16-24(17-15-23)18(2)19-10-5-4-6-11-19/h4-8,10-13,18,22H,3,9,14-17H2,1-2H3
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22n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334167
PNG
(2-[1'-(1-Phenylethyl)-3H-spiro[[2]benzofuran-1,4'-...)
Show SMILES CC(N1CCC2(CC1)OC(CCO)c1ccccc21)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-17(18-7-3-2-4-8-18)23-14-12-22(13-15-23)20-10-6-5-9-19(20)21(25-22)11-16-24/h2-10,17,21,24H,11-16H2,1H3
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27n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334169
PNG
(2-(1'-Butyl-3H-spiro[[2]benzofuran-1,4'-piperidin]...)
Show SMILES CCCCN1CCC2(CC1)OC(CCO)c1ccccc21
Show InChI InChI=1S/C18H27NO2/c1-2-3-11-19-12-9-18(10-13-19)16-7-5-4-6-15(16)17(21-18)8-14-20/h4-7,17,20H,2-3,8-14H2,1H3
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32n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50334158
PNG
(1'-benzyl-3-(2-fluoroethyl)-3H-spiro[[2]benzofuran...)
Show SMILES FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H24FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h1-9,20H,10-16H2
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372n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of radioligand from kappa opioid receptor


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50334158
PNG
(1'-benzyl-3-(2-fluoroethyl)-3H-spiro[[2]benzofuran...)
Show SMILES FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H24FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h1-9,20H,10-16H2
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456n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of radioligand from mu opioid receptor


Bioorg Med Chem 19: 393-405 (2011)


Article DOI: 10.1016/j.bmc.2010.11.013
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%