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PubMed code 23013229

Compile data set for download or QSAR
Found 24 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))		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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 6n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50346387
PNG
(CHEMBL1783450 | cis-rac-N-Benzyl-2-(2-phenyl-1,3-d...)
Show SMILES C(C[C@@H]1CCO[C@@H](O1)c1ccccc1)NCc1ccccc1 |r|
Show InChI InChI=1S/C19H23NO2/c1-3-7-16(8-4-1)15-20-13-11-18-12-14-21-19(22-18)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19+/m1/s1
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 6n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
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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 6n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397373
PNG
(CHEMBL2170313)
Show SMILES C[C@@]1(OCC[C@H](CCNCc2ccccc2)O1)c1ccccc1 |r|
Show InChI InChI=1S/C20H25NO2/c1-20(18-10-6-3-7-11-18)22-15-13-19(23-20)12-14-21-16-17-8-4-2-5-9-17/h2-11,19,21H,12-16H2,1H3/t19-,20-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397372
PNG
(CHEMBL2170314)
Show SMILES C[C@]1(OCC[C@@H](CCNCc2ccccc2)O1)c1ccccc1 |r|
Show InChI InChI=1S/C20H25NO2/c1-20(18-10-6-3-7-11-18)22-15-13-19(23-20)12-14-21-16-17-8-4-2-5-9-17/h2-11,19,21H,12-16H2,1H3/t19-,20-/m1/s1
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 17n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50346393
PNG
(CHEMBL1783458 | trans-N-Benzyl-2-(2-ethyl-2-phenyl...)
Show SMILES CC[C@]1(OCC[C@@H](CCNCc2ccccc2)O1)c1ccccc1 |r|
Show InChI InChI=1S/C21H27NO2/c1-2-21(19-11-7-4-8-12-19)23-16-14-20(24-21)13-15-22-17-18-9-5-3-6-10-18/h3-12,20,22H,2,13-17H2,1H3/t20-,21-/m1/s1
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 20n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397371
PNG
(CHEMBL2170178)
Show SMILES CC[C@@]1(OCC[C@H](CCNCc2ccccc2)O1)c1ccccc1 |r|
Show InChI InChI=1S/C21H27NO2/c1-2-21(19-11-7-4-8-12-19)23-16-14-20(24-21)13-15-22-17-18-9-5-3-6-10-18/h3-12,20,22H,2,13-17H2,1H3/t20-,21-/m0/s1
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 28n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397374
PNG
(CHEMBL2170312)
Show SMILES C(C[C@H]1CCO[C@H](O1)c1ccccc1)NCc1ccccc1 |r|
Show InChI InChI=1S/C19H23NO2/c1-3-7-16(8-4-1)15-20-13-11-18-12-14-21-19(22-18)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19+/m0/s1
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 50n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397369
PNG
(CHEMBL2170180)
Show SMILES CCC[C@]1(OCC[C@@H](CCNCc2ccccc2)O1)c1ccccc1 |r|
Show InChI InChI=1S/C22H29NO2/c1-2-15-22(20-11-7-4-8-12-20)24-17-14-21(25-22)13-16-23-18-19-9-5-3-6-10-19/h3-12,21,23H,2,13-18H2,1H3/t21-,22-/m1/s1
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 72n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397367
PNG
(CHEMBL2170302)
Show SMILES CC(C)(C)[C@]1(OCC[C@@H](CCNCc2ccccc2)O1)c1ccccc1 |r|
Show InChI InChI=1S/C23H31NO2/c1-22(2,3)23(20-12-8-5-9-13-20)25-17-15-21(26-23)14-16-24-18-19-10-6-4-7-11-19/h4-13,21,24H,14-18H2,1-3H3/t21-,23+/m1/s1
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 128n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397370
PNG
(CHEMBL2170179)
Show SMILES CCC[C@@]1(OCC[C@H](CCNCc2ccccc2)O1)c1ccccc1 |r|
Show InChI InChI=1S/C22H29NO2/c1-2-15-22(20-11-7-4-8-12-20)24-17-14-21(25-22)13-16-23-18-19-9-5-3-6-10-19/h3-12,21,23H,2,13-18H2,1H3/t21-,22-/m0/s1
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 136n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397368
PNG
(CHEMBL2170301)
Show SMILES CC(C)(C)[C@@]1(OCC[C@H](CCNCc2ccccc2)O1)c1ccccc1 |r|
Show InChI InChI=1S/C23H31NO2/c1-22(2,3)23(20-12-8-5-9-13-20)25-17-15-21(26-23)14-16-24-18-19-10-6-4-7-11-19/h4-13,21,24H,14-18H2,1-3H3/t21-,23+/m0/s1
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 253n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397376
PNG
(CHEMBL2170310)
Show SMILES CC(C)(C)[C@@]1(OCC[C@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C16H25NO2/c1-15(2,3)16(13-7-5-4-6-8-13)18-12-10-14(19-16)9-11-17/h4-8,14H,9-12,17H2,1-3H3/t14-,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397375
PNG
(CHEMBL2170311)
Show SMILES CC(C)(C)[C@]1(OCC[C@@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C16H25NO2/c1-15(2,3)16(13-7-5-4-6-8-13)18-12-10-14(19-16)9-11-17/h4-8,14H,9-12,17H2,1-3H3/t14-,16+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397379
PNG
(CHEMBL2170307)
Show SMILES CC[C@@]1(OCC[C@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C14H21NO2/c1-2-14(12-6-4-3-5-7-12)16-11-9-13(17-14)8-10-15/h3-7,13H,2,8-11,15H2,1H3/t13-,14-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50346384
PNG
(CHEMBL1783426 | cis-rac-2-(2-Phenyl-1,3-dioxan-4-y...)
Show SMILES NCC[C@@H]1CCO[C@@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C12H17NO2/c13-8-6-11-7-9-14-12(15-11)10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t11-,12+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50346384
PNG
(CHEMBL1783426 | cis-rac-2-(2-Phenyl-1,3-dioxan-4-y...)
Show SMILES NCC[C@@H]1CCO[C@@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C12H17NO2/c13-8-6-11-7-9-14-12(15-11)10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t11-,12+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397381
PNG
(CHEMBL2170305)
Show SMILES C[C@@]1(OCC[C@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-13(11-5-3-2-4-6-11)15-10-8-12(16-13)7-9-14/h2-6,12H,7-10,14H2,1H3/t12-,13-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397377
PNG
(CHEMBL2170309)
Show SMILES CCC[C@]1(OCC[C@@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C15H23NO2/c1-2-10-15(13-6-4-3-5-7-13)17-12-9-14(18-15)8-11-16/h3-7,14H,2,8-12,16H2,1H3/t14-,15-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50346390
PNG
(CHEMBL1783455 | trans-2-(2-Ethyl-2-phenyl-1,3-diox...)
Show SMILES CC[C@]1(OCC[C@@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C14H21NO2/c1-2-14(12-6-4-3-5-7-12)16-11-9-13(17-14)8-10-15/h3-7,13H,2,8-11,15H2,1H3/t13-,14-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397380
PNG
(CHEMBL2170306)
Show SMILES C[C@]1(OCC[C@@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C13H19NO2/c1-13(11-5-3-2-4-6-11)15-10-8-12(16-13)7-9-14/h2-6,12H,7-10,14H2,1H3/t12-,13-/m1/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397382
PNG
(CHEMBL2170315)
Show SMILES NCC[C@H]1CCO[C@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C12H17NO2/c13-8-6-11-7-9-14-12(15-11)10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t11-,12+/m0/s1
PDB

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50397378
PNG
(CHEMBL2170308)
Show SMILES CCC[C@@]1(OCC[C@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C15H23NO2/c1-2-10-15(13-6-4-3-5-7-13)17-12-9-14(18-15)8-11-16/h3-7,14H,2,8-12,16H2,1H3/t14-,15-/m0/s1
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UniProtKB/SwissProt

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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50346390
PNG
(CHEMBL1783455 | trans-2-(2-Ethyl-2-phenyl-1,3-diox...)
Show SMILES CC[C@]1(OCC[C@@H](CCN)O1)c1ccccc1 |r|
Show InChI InChI=1S/C14H21NO2/c1-2-14(12-6-4-3-5-7-12)16-11-9-13(17-14)8-10-15/h3-7,13H,2,8-11,15H2,1H3/t13-,14-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates

J Med Chem 55: 8953-7 (2012)


Article DOI: 10.1021/jm301166m
BindingDB Entry DOI: 10.7270/Q2C82BD2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%