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PubMed code 20493718

Compile data set for download or QSAR
Found 16 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))		BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r|
Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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 0.00500n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


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

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r|
Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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 0.0110n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


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

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r|
Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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 0.0800n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor expressed in Saccharomyces cerevisiae WA0

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321088
PNG
(CHEMBL1163765 | N-Dibutyl-3-(4-nitrophenyl)ethylam...)
Show SMILES CCCCN(CCCC)CCCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C17H28N2O2/c1-3-5-13-18(14-6-4-2)15-7-8-16-9-11-17(12-10-16)19(20)21/h9-12H,3-8,13-15H2,1-2H3
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 0.300n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321099
PNG
(CHEMBL1163919 | N-propyl-N-4-aminophenylethyl-3-(4...)
Show SMILES CCCN(CCCc1ccc(cc1)[N+]([O-])=O)CCc1ccc(N)cc1
Show InChI InChI=1S/C20H27N3O2/c1-2-14-22(16-13-18-5-9-19(21)10-6-18)15-3-4-17-7-11-20(12-8-17)23(24)25/h5-12H,2-4,13-16,21H2,1H3
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 6n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321091
PNG
(CHEMBL1163967 | N,N-Dibutyl-3-(4-fluorophenyl)prop...)
Show SMILES CCCCN(CCCC)CCCc1ccc(F)cc1
Show InChI InChI=1S/C17H28FN/c1-3-5-13-19(14-6-4-2)15-7-8-16-9-11-17(18)12-10-16/h9-12H,3-8,13-15H2,1-2H3
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 17.7n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321093
PNG
(3-(4-Fluorophenyl)-N-propylpropan-1-amine | CHEMBL...)
Show SMILES CCCNCCCc1ccc(F)cc1
Show InChI InChI=1S/C12H18FN/c1-2-9-14-10-3-4-11-5-7-12(13)8-6-11/h5-8,14H,2-4,9-10H2,1H3
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 91n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321094
PNG
(CHEMBL1164056 | N-Propyl-N-(4-amino-benzyl)-3-(4-f...)
Show SMILES CCCN(CCCc1ccc(F)cc1)Cc1ccc(N)cc1
Show InChI InChI=1S/C19H25FN2/c1-2-13-22(15-17-7-11-19(21)12-8-17)14-3-4-16-5-9-18(20)10-6-16/h5-12H,2-4,13-15,21H2,1H3
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 164n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321092
PNG
(CHEMBL1165772 | N,N-Dioctyl-3-(4-fluorophenyl)prop...)
Show SMILES CCCCCCCCN(CCCCCCCC)CCCc1ccc(F)cc1
Show InChI InChI=1S/C25H44FN/c1-3-5-7-9-11-13-21-27(22-14-12-10-8-6-4-2)23-15-16-24-17-19-25(26)20-18-24/h17-20H,3-16,21-23H2,1-2H3
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 665n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321087
PNG
(CHEMBL1164167 | N-propyl-N-3-(4-nitrophenyl)-ethyl...)
Show SMILES CCCNCCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H16N2O2/c1-2-8-12-9-7-10-3-5-11(6-4-10)13(14)15/h3-6,12H,2,7-9H2,1H3
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 2.25E+3n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321095
PNG
(CHEMBL1163915 | N-Propyl-N-(4-amino-phenylethyl)-3...)
Show SMILES CCCN(CCCc1ccc(F)cc1)CCc1ccc(N)cc1
Show InChI InChI=1S/C20H27FN2/c1-2-14-23(16-13-18-7-11-20(22)12-8-18)15-3-4-17-5-9-19(21)10-6-17/h5-12H,2-4,13-16,22H2,1H3
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 2.59E+3n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321098
PNG
(CHEMBL1163916 | N-(4-azido-3-iodophenethyl)-3-(4-f...)
Show SMILES CCCN(CCCc1ccc(F)cc1)CCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C20H24FIN4/c1-2-12-26(13-3-4-16-5-8-18(21)9-6-16)14-11-17-7-10-20(24-25-23)19(22)15-17/h5-10,15H,2-4,11-14H2,1H3
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 7.24E+3n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321089
PNG
(CHEMBL1163832 | N,N-Dibutyl-3-(4-fluorophenyl)prop...)
Show SMILES CCCCN(CCCC)C(=O)CCc1ccc(F)cc1
Show InChI InChI=1S/C17H26FNO/c1-3-5-13-19(14-6-4-2)17(20)12-9-15-7-10-16(18)11-8-15/h7-8,10-11H,3-6,9,12-14H2,1-2H3
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 3.21E+4n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321090
PNG
(CHEMBL1165436 | N,N-Dioctyl-3-(4-fluorophenyl)prop...)
Show SMILES CCCCCCCCN(CCCCCCCC)C(=O)CCc1ccc(F)cc1
Show InChI InChI=1S/C25H42FNO/c1-3-5-7-9-11-13-21-27(22-14-12-10-8-6-4-2)25(28)20-17-23-15-18-24(26)19-16-23/h15-16,18-19H,3-14,17,20-22H2,1-2H3
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 5.36E+4n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321097
PNG
(CHEMBL1165644 | N-Propyl-N-(3-iodo-4-azido-phenyet...)
Show SMILES CCCN(CCCc1ccc(F)cc1)Cc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C19H22FIN4/c1-2-11-25(12-3-4-15-5-8-17(20)9-6-15)14-16-7-10-19(23-24-22)18(21)13-16/h5-10,13H,2-4,11-12,14H2,1H3
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 8.90E+4n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50321096
PNG
(CHEMBL1163192 | N-Propyl-N-(4-amino-3-iodo-benzyl)...)
Show SMILES CCCN(CCCc1ccc(F)cc1)Cc1ccc(N)c(I)c1
Show InChI InChI=1S/C19H24FIN2/c1-2-11-23(14-16-7-10-19(22)18(21)13-16)12-3-4-15-5-8-17(20)9-6-15/h5-10,13H,2-4,11-12,14,22H2,1H3
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 3.93E+5n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting

Bioorg Med Chem 18: 4397-404 (2010)


Article DOI: 10.1016/j.bmc.2010.04.078
BindingDB Entry DOI: 10.7270/Q20C4VZT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%