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PubMed code 26717207

Compile data set for download or QSAR
Found 14 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-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50179280
PNG
(1-(4-(6-methoxynaphthalen-1-yl)butyl)-4-methylpipe...)
Show SMILES COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1
Show InChI InChI=1S/C21H29NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h5,7-10,16-17H,3-4,6,11-15H2,1-2H3
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0.0300n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50299711
PNG
(4-Cyclohexyl-1-[3-(5-methoxy-1,2,3,4-tetrahydronap...)
Show SMILES COc1cccc2C(CCC(=O)N3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H36N2O2/c1-28-23-12-6-10-21-19(7-5-11-22(21)23)13-14-24(27)26-17-15-25(16-18-26)20-8-3-2-4-9-20/h6,10,12,19-20H,2-5,7-9,11,13-18H2,1H3
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0.110n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50179269
PNG
(1-(4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)...)
Show SMILES COc1ccc2C(CCCCN3CCC(C)CC3)CCCc2c1
Show InChI InChI=1S/C21H33NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h9-10,16-18H,3-8,11-15H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50146584
PNG
(CHEMBL3765740)
Show SMILES CC1CCN(CCCCC2CCCc3cc(OCCCCCCN4C(=O)c5ccc(cc5C4=O)N(C)C)ccc23)CC1
Show InChI InChI=1S/C36H51N3O3/c1-27-18-22-38(23-19-27)20-8-6-11-28-12-10-13-29-25-31(15-17-32(28)29)42-24-9-5-4-7-21-39-35(40)33-16-14-30(37(2)3)26-34(33)36(39)41/h14-17,25-28H,4-13,18-24H2,1-3H3
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3.60n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
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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4.5n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50146585
PNG
(CHEMBL3763396)
Show SMILES CC1CCN(CCCCc2cccc3cc(OCCCCCCN4C(=O)c5ccc(cc5C4=O)N(C)C)ccc23)CC1
Show InChI InChI=1S/C36H47N3O3/c1-27-18-22-38(23-19-27)20-8-6-11-28-12-10-13-29-25-31(15-17-32(28)29)42-24-9-5-4-7-21-39-35(40)33-16-14-30(37(2)3)26-34(33)36(39)41/h10,12-17,25-27H,4-9,11,18-24H2,1-3H3
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5.20n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50146586
PNG
(CHEMBL3763740)
Show SMILES CN(C)c1ccc2C(=O)N(CCCCCCOc3ccc4C(CCC(=O)N5CCN(CC5)C5CCCCC5)CCCc4c3)C(=O)c2c1
Show InChI InChI=1S/C39H54N4O4/c1-40(2)32-16-18-35-36(28-32)39(46)43(38(35)45)21-8-3-4-9-26-47-33-17-19-34-29(11-10-12-30(34)27-33)15-20-37(44)42-24-22-41(23-25-42)31-13-6-5-7-14-31/h16-19,27-29,31H,3-15,20-26H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50441937
PNG
(CHEMBL2437387)
Show SMILES COc1cccc2C(=O)N(CCCN3CCc4cc(OC)c(OC)cc4C3)CCc12
Show InChI InChI=1S/C24H30N2O4/c1-28-21-7-4-6-20-19(21)9-13-26(24(20)27)11-5-10-25-12-8-17-14-22(29-2)23(30-3)15-18(17)16-25/h4,6-7,14-15H,5,8-13,16H2,1-3H3
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2.44E+3n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
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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n/an/a 7.60n/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of 5-(Dimethylamino)-2-{6-[(5-(4-(4-methylpiperidin-1-yl)butyl)naphthalen-2-yl)oxy]hexyl}isoindole-1,3-dione from sigma 1 receptor (unkn...


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
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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n/an/a 8.20n/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of 5-(Dimethylamino)-2-(6-((5-(4-(4-methylpiperidin-1-yl)butyl)-5,6,7,8-tetrahydronaphthalen-2-yl)oxy)hexyl)isoindoline-1,3-dione from s...


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50179280
PNG
(1-(4-(6-methoxynaphthalen-1-yl)butyl)-4-methylpipe...)
Show SMILES COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1
Show InChI InChI=1S/C21H29NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h5,7-10,16-17H,3-4,6,11-15H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of 5-(Dimethylamino)-2-{6-[(5-(4-(4-methylpiperidin-1-yl)butyl)naphthalen-2-yl)oxy]hexyl}isoindole-1,3-dione from sigma 1 receptor (unkn...


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50179269
PNG
(1-(4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)...)
Show SMILES COc1ccc2C(CCCCN3CCC(C)CC3)CCCc2c1
Show InChI InChI=1S/C21H33NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h9-10,16-18H,3-8,11-15H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of 5-(Dimethylamino)-2-(6-((5-(4-(4-methylpiperidin-1-yl)butyl)-5,6,7,8-tetrahydronaphthalen-2-yl)oxy)hexyl)isoindoline-1,3-dione from s...


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50179269
PNG
(1-(4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)...)
Show SMILES COc1ccc2C(CCCCN3CCC(C)CC3)CCCc2c1
Show InChI InChI=1S/C21H33NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h9-10,16-18H,3-8,11-15H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of 5-(Dimethylamino)-2-{6-[(5-(4-(4-methylpiperidin-1-yl)butyl)naphthalen-2-yl)oxy]hexyl}isoindole-1,3-dione from sigma 1 receptor (unkn...


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50179280
PNG
(1-(4-(6-methoxynaphthalen-1-yl)butyl)-4-methylpipe...)
Show SMILES COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1
Show InChI InChI=1S/C21H29NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h5,7-10,16-17H,3-4,6,11-15H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of 5-(Dimethylamino)-2-(6-((5-(4-(4-methylpiperidin-1-yl)butyl)-5,6,7,8-tetrahydronaphthalen-2-yl)oxy)hexyl)isoindoline-1,3-dione from s...


Eur J Med Chem 108: 577-85 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.014
BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%