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PubMed code 21481592

Compile data set for download or QSAR
Found 6 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)		BDBM50343621
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)pi...)
Show SMILES [O-][N+](=O)c1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21N3O4/c23-22(24)17-4-1-15(2-5-17)12-20-7-9-21(10-8-20)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2
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PubMed
 0.430n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay

Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50343619
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-bromobenzyl)pi...)
Show SMILES Brc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21BrN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
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 0.780n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay

Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50343620
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-iodobenzyl)pip...)
Show SMILES Ic1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21IN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
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 0.800n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay

Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50343618
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-fluorobenzyl)p...)
Show SMILES Fc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21FN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
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 0.850n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay

Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)		BDBM50343622
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylbenzyl)-...)
Show SMILES Cc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C20H24N2O2/c1-16-2-4-17(5-3-16)13-21-8-10-22(11-9-21)14-18-6-7-19-20(12-18)24-15-23-19/h2-7,12H,8-11,13-15H2,1H3
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 0.910n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay

Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))		BDBM50338990
PNG
(1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...)
Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
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 1.70n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Binding affinity to emopamil binding protein

Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%