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Compile Data Set for Download or QSAR

Found 43 hits Enz. Inhib. hit(s) with all data for entry = 50040606   
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))
BDBM50396885
PNG
(CHEMBL2170669)
Show SMILES COC1Cc2cscc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C19H23NO2S/c1-21-18-11-16-13-23-14-17(16)19(22-18)7-9-20(10-8-19)12-15-5-3-2-4-6-15/h2-6,13-14,18H,7-12H2,1H3
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0.220n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396850
PNG
(CHEMBL2170496)
Show SMILES COC1Cc2c(csc2-c2ccc(cc2)C#N)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C26H26N2O2S/c1-29-24-15-22-23(18-31-25(22)21-9-7-19(16-27)8-10-21)26(30-24)11-13-28(14-12-26)17-20-5-3-2-4-6-20/h2-10,18,24H,11-15,17H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396883
PNG
(CHEMBL2170667)
Show SMILES C(N1CCC2(CC1)OCCc1cscc21)c1ccccc1
Show InChI InChI=1S/C18H21NOS/c1-2-4-15(5-3-1)12-19-9-7-18(8-10-19)17-14-21-13-16(17)6-11-20-18/h1-5,13-14H,6-12H2
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0.350n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396866
PNG
(CHEMBL2170655)
Show SMILES C(N1CCC2(CC1)OCCc1ccsc21)c1ccccc1
Show InChI InChI=1S/C18H21NOS/c1-2-4-15(5-3-1)14-19-10-8-18(9-11-19)17-16(6-12-20-18)7-13-21-17/h1-5,7,13H,6,8-12,14H2
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1n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396886
PNG
(CHEMBL2170670)
Show SMILES COC1Cc2c(csc2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C25H27NO2S/c1-27-23-16-21-22(18-29-24(21)20-10-6-3-7-11-20)25(28-23)12-14-26(15-13-25)17-19-8-4-2-5-9-19/h2-11,18,23H,12-17H2,1H3
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1n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396858
PNG
(CHEMBL2170663)
Show SMILES COC1Cc2c(csc2-c2ccc(cc2)[N+]([O-])=O)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C25H26N2O4S/c1-30-23-15-21-22(17-32-24(21)19-7-9-20(10-8-19)27(28)29)25(31-23)11-13-26(14-12-25)16-18-5-3-2-4-6-18/h2-10,17,23H,11-16H2,1H3
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1n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396862
PNG
(CHEMBL2170659)
Show SMILES COc1ccc(cc1)-c1scc2c1CCOC21CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H27NO2S/c1-27-21-9-7-20(8-10-21)24-22-11-16-28-25(23(22)18-29-24)12-14-26(15-13-25)17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396851
PNG
(CHEMBL2170501)
Show SMILES COC1Cc2c(csc2-c2ccc(cc2)C(C)=O)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C27H29NO3S/c1-19(29)21-8-10-22(11-9-21)26-23-16-25(30-2)31-27(24(23)18-32-26)12-14-28(15-13-27)17-20-6-4-3-5-7-20/h3-11,18,25H,12-17H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396870
PNG
(CHEMBL2170502)
Show SMILES C(N1CCC2(CC1)OCCc1c(csc21)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H25NOS/c1-3-7-19(8-4-1)17-25-14-12-24(13-15-25)23-21(11-16-26-24)22(18-27-23)20-9-5-2-6-10-20/h1-10,18H,11-17H2
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1.60n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396861
PNG
(CHEMBL2170660)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1scc2c1CCOC21CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H24N2O3S/c27-26(28)20-8-6-19(7-9-20)23-21-10-15-29-24(22(21)17-30-23)11-13-25(14-12-24)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2
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1.70n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396865
PNG
(CHEMBL2170656)
Show SMILES COC1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C19H23NO2S/c1-21-17-13-16-7-12-23-18(16)19(22-17)8-10-20(11-9-19)14-15-5-3-2-4-6-15/h2-7,12,17H,8-11,13-14H2,1H3
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1.90n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396859
PNG
(CHEMBL2170662)
Show SMILES COC1Cc2c(csc2-c2ccc(C)cc2)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C26H29NO2S/c1-19-8-10-21(11-9-19)25-22-16-24(28-2)29-26(23(22)18-30-25)12-14-27(15-13-26)17-20-6-4-3-5-7-20/h3-11,18,24H,12-17H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396852
PNG
(CHEMBL2170500)
Show SMILES COC1Cc2c(csc2-c2ccc(OC)cc2)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C26H29NO3S/c1-28-21-10-8-20(9-11-21)25-22-16-24(29-2)30-26(23(22)18-31-25)12-14-27(15-13-26)17-19-6-4-3-5-7-19/h3-11,18,24H,12-17H2,1-2H3
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2.20n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396849
PNG
(CHEMBL2170497)
Show SMILES COC1Cc2c(csc2-c2cccnc2)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C24H26N2O2S/c1-27-22-14-20-21(17-29-23(20)19-8-5-11-25-15-19)24(28-22)9-12-26(13-10-24)16-18-6-3-2-4-7-18/h2-8,11,15,17,22H,9-10,12-14,16H2,1H3
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2.20n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396881
PNG
(CHEMBL2170675)
Show SMILES C(N1CCC2(CC1)OCCc1cc(sc21)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H25NOS/c1-3-7-19(8-4-1)18-25-14-12-24(13-15-25)23-21(11-16-26-24)17-22(27-23)20-9-5-2-6-10-20/h1-10,17H,11-16,18H2
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2.40n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396871
PNG
(CHEMBL2170685)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1cccnc1
Show InChI InChI=1S/C24H26N2O2S/c1-27-22-15-20-14-21(19-8-5-11-25-16-19)29-23(20)24(28-22)9-12-26(13-10-24)17-18-6-3-2-4-7-18/h2-8,11,14,16,22H,9-10,12-13,15,17H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396867
PNG
(CHEMBL2170654)
Show SMILES COC1Cc2c(csc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO2S/c1-19-8-10-21(11-9-19)23-18-30-25-22(23)16-24(28-2)29-26(25)12-14-27(15-13-26)17-20-6-4-3-5-7-20/h3-11,18,24H,12-17H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396860
PNG
(CHEMBL2170661)
Show SMILES N#Cc1ccc(cc1)-c1scc2c1CCOC21CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H24N2OS/c26-16-19-6-8-21(9-7-19)24-22-10-15-28-25(23(22)18-29-24)11-13-27(14-12-25)17-20-4-2-1-3-5-20/h1-9,18H,10-15,17H2
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3.40n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396863
PNG
(CHEMBL2170658)
Show SMILES C(N1CCC2(CC1)OC=Cc1ccsc21)c1ccccc1 |c:9|
Show InChI InChI=1S/C18H19NOS/c1-2-4-15(5-3-1)14-19-10-8-18(9-11-19)17-16(6-12-20-18)7-13-21-17/h1-7,12-13H,8-11,14H2
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3.40n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396854
PNG
(CHEMBL2170498)
Show SMILES Cc1ccc(cc1)-c1scc2c1CCOC21CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H27NOS/c1-19-7-9-21(10-8-19)24-22-11-16-27-25(23(22)18-28-24)12-14-26(15-13-25)17-20-5-3-2-4-6-20/h2-10,18H,11-17H2,1H3
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3.60n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
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 f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396853
PNG
(CHEMBL2170499)
Show SMILES C(N1CCC2(CC1)OCCc1c(scc21)-c1cccc2ccccc12)c1ccccc1
Show InChI InChI=1S/C28H27NOS/c1-2-7-21(8-3-1)19-29-16-14-28(15-17-29)26-20-31-27(25(26)13-18-30-28)24-12-6-10-22-9-4-5-11-23(22)24/h1-12,20H,13-19H2
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4n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396884
PNG
(CHEMBL2170668)
Show SMILES C(N1CCC2(CC1)OCCc1c(scc21)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H25NOS/c1-3-7-19(8-4-1)17-25-14-12-24(13-15-25)22-18-27-23(21(22)11-16-26-24)20-9-5-2-6-10-20/h1-10,18H,11-17H2
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4.5n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396856
PNG
(CHEMBL2170665)
Show SMILES COC1Cc2c(csc2-c2cccc3ccccc23)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C29H29NO2S/c1-31-27-18-25-26(20-33-28(25)24-13-7-11-22-10-5-6-12-23(22)24)29(32-27)14-16-30(17-15-29)19-21-8-3-2-4-9-21/h2-13,20,27H,14-19H2,1H3
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5n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396869
PNG
(CHEMBL2170652)
Show SMILES COC1Cc2c(csc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccccc1
Show InChI InChI=1S/C25H27NO2S/c1-27-23-16-21-22(20-10-6-3-7-11-20)18-29-24(21)25(28-23)12-14-26(15-13-25)17-19-8-4-2-5-9-19/h2-11,18,23H,12-17H2,1H3
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5.40n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396887
PNG
(CHEMBL2170671)
Show SMILES COC1Cc2sc(cc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccccc1
Show InChI InChI=1S/C25H27NO2S/c1-27-24-17-23-21(16-22(29-23)20-10-6-3-7-11-20)25(28-24)12-14-26(15-13-25)18-19-8-4-2-5-9-19/h2-11,16,24H,12-15,17-18H2,1H3
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5.5n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396857
PNG
(CHEMBL2170664)
Show SMILES COC1Cc2c(csc2-c2ccc(cc2)C(F)(F)F)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C26H26F3NO2S/c1-31-23-15-21-22(17-33-24(21)19-7-9-20(10-8-19)26(27,28)29)25(32-23)11-13-30(14-12-25)16-18-5-3-2-4-6-18/h2-10,17,23H,11-16H2,1H3
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5.70n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396868
PNG
(CHEMBL2170653)
Show SMILES COC1Cc2c(csc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H29NO3S/c1-28-21-10-8-20(9-11-21)23-18-31-25-22(23)16-24(29-2)30-26(25)12-14-27(15-13-26)17-19-6-4-3-5-7-19/h3-11,18,24H,12-17H2,1-2H3
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7.10n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396873
PNG
(CHEMBL2170683)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1cccc2ccccc12
Show InChI InChI=1S/C29H29NO2S/c1-31-27-19-23-18-26(25-13-7-11-22-10-5-6-12-24(22)25)33-28(23)29(32-27)14-16-30(17-15-29)20-21-8-3-2-4-9-21/h2-13,18,27H,14-17,19-20H2,1H3
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12n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396880
PNG
(CHEMBL2170676)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccccc1
Show InChI InChI=1S/C25H27NO2S/c1-27-23-17-21-16-22(20-10-6-3-7-11-20)29-24(21)25(28-23)12-14-26(15-13-25)18-19-8-4-2-5-9-19/h2-11,16,23H,12-15,17-18H2,1H3
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16n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396864
PNG
(CHEMBL2170657)
Show SMILES OC1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C18H21NO2S/c20-16-12-15-6-11-22-17(15)18(21-16)7-9-19(10-8-18)13-14-4-2-1-3-5-14/h1-6,11,16,20H,7-10,12-13H2
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16n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396877
PNG
(CHEMBL2170679)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C25H26N2O4S/c1-30-23-16-20-15-22(19-7-9-21(10-8-19)27(28)29)32-24(20)25(31-23)11-13-26(14-12-25)17-18-5-3-2-4-6-18/h2-10,15,23H,11-14,16-17H2,1H3
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16n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396875
PNG
(CHEMBL2170681)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H26N2O2S/c1-29-24-16-22-15-23(21-9-7-19(17-27)8-10-21)31-25(22)26(30-24)11-13-28(14-12-26)18-20-5-3-2-4-6-20/h2-10,15,24H,11-14,16,18H2,1H3
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20n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396878
PNG
(CHEMBL2170678)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO2S/c1-19-8-10-21(11-9-19)23-16-22-17-24(28-2)29-26(25(22)30-23)12-14-27(15-13-26)18-20-6-4-3-5-7-20/h3-11,16,24H,12-15,17-18H2,1-2H3
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29n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396855
PNG
(CHEMBL2170666)
Show SMILES COC1Cc2c(csc2-c2ccc(cc2)-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C31H31NO2S/c1-33-29-20-27-28(31(34-29)16-18-32(19-17-31)21-23-8-4-2-5-9-23)22-35-30(27)26-14-12-25(13-15-26)24-10-6-3-7-11-24/h2-15,22,29H,16-21H2,1H3
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30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396874
PNG
(CHEMBL2170682)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C26H26F3NO2S/c1-31-23-16-20-15-22(19-7-9-21(10-8-19)26(27,28)29)33-24(20)25(32-23)11-13-30(14-12-25)17-18-5-3-2-4-6-18/h2-10,15,23H,11-14,16-17H2,1H3
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43n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396879
PNG
(CHEMBL2170677)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H29NO3S/c1-28-22-10-8-20(9-11-22)23-16-21-17-24(29-2)30-26(25(21)31-23)12-14-27(15-13-26)18-19-6-4-3-5-7-19/h3-11,16,24H,12-15,17-18H2,1-2H3
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56n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396876
PNG
(CHEMBL2170680)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(cc1)C(C)=O
Show InChI InChI=1S/C27H29NO3S/c1-19(29)21-8-10-22(11-9-21)24-16-23-17-25(30-2)31-27(26(23)32-24)12-14-28(15-13-27)18-20-6-4-3-5-7-20/h3-11,16,25H,12-15,17-18H2,1-2H3
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59n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
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 f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396889
PNG
(CHEMBL2170673)
Show SMILES COC1Cc2sc(cc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H26N2O2S/c1-29-25-16-24-22(15-23(31-24)21-9-7-19(17-27)8-10-21)26(30-25)11-13-28(14-12-26)18-20-5-3-2-4-6-20/h2-10,15,25H,11-14,16,18H2,1H3
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89n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396888
PNG
(CHEMBL2170672)
Show SMILES COC1Cc2sc(cc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H29NO3S/c1-28-21-10-8-20(9-11-21)23-16-22-24(31-23)17-25(29-2)30-26(22)12-14-27(15-13-26)18-19-6-4-3-5-7-19/h3-11,16,25H,12-15,17-18H2,1-2H3
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111n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396872
PNG
(CHEMBL2170684)
Show SMILES COC1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C31H31NO2S/c1-33-29-21-27-20-28(26-14-12-25(13-15-26)24-10-6-3-7-11-24)35-30(27)31(34-29)16-18-32(19-17-31)22-23-8-4-2-5-9-23/h2-15,20,29H,16-19,21-22H2,1H3
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211n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50396882
PNG
(CHEMBL2170674)
Show SMILES COC1Cc2sc(cc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C31H31NO2S/c1-33-30-21-29-27(31(34-30)16-18-32(19-17-31)22-23-8-4-2-5-9-23)20-28(35-29)26-14-12-25(13-15-26)24-10-6-3-7-11-24/h2-15,20,30H,16-19,21-22H2,1H3
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220n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting


J Med Chem 55: 8047-65 (2012)


Article DOI: 10.1021/jm300894h
BindingDB Entry DOI: 10.7270/Q2G44RDB
More data for this
Ligand-Target Pair