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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50009004   
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))
BDBM50524440
PNG
(CHEMBL4441396)
Show SMILES Clc1ccc2sc(=O)n(CCCCN3CCCCCC3)c2c1
Show InChI InChI=1S/C17H23ClN2OS/c18-14-7-8-16-15(13-14)20(17(21)22-16)12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2
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0.780n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524445
PNG
(CHEMBL4564017)
Show SMILES Clc1ccc2sc(SCCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C16H21ClN2S2/c17-13-6-7-15-14(12-13)18-16(21-15)20-11-5-10-19-8-3-1-2-4-9-19/h6-7,12H,1-5,8-11H2
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1.30n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
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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1.60n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524448
PNG
(CHEMBL4521420)
Show SMILES Clc1ccc2oc(SCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C15H19ClN2OS/c16-12-5-6-14-13(11-12)17-15(19-14)20-10-9-18-7-3-1-2-4-8-18/h5-6,11H,1-4,7-10H2
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1.90n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524450
PNG
(CHEMBL4590308)
Show SMILES Clc1ccc2oc(=O)n(CCCCN3CCCCCC3)c2c1
Show InChI InChI=1S/C17H23ClN2O2/c18-14-7-8-16-15(13-14)20(17(21)22-16)12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2
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2.30n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524444
PNG
(CHEMBL4456267)
Show SMILES Clc1ccc2oc(SCCCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C17H23ClN2OS/c18-14-7-8-16-15(13-14)19-17(21-16)22-12-6-5-11-20-9-3-1-2-4-10-20/h7-8,13H,1-6,9-12H2
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2.40n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524449
PNG
(CHEMBL4448336)
Show SMILES Clc1ccc2oc(SCCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)18-16(20-15)21-11-5-10-19-8-3-1-2-4-9-19/h6-7,12H,1-5,8-11H2
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2.40n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524450
PNG
(CHEMBL4590308)
Show SMILES Clc1ccc2oc(=O)n(CCCCN3CCCCCC3)c2c1
Show InChI InChI=1S/C17H23ClN2O2/c18-14-7-8-16-15(13-14)20(17(21)22-16)12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2
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3.80n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524447
PNG
(CHEMBL4472505)
Show SMILES Clc1ccc2oc(=O)n(CCCN3CCCCCC3)c2c1
Show InChI InChI=1S/C16H21ClN2O2/c17-13-6-7-15-14(12-13)19(16(20)21-15)11-5-10-18-8-3-1-2-4-9-18/h6-7,12H,1-5,8-11H2
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6.30n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524446
PNG
(CHEMBL4580124)
Show SMILES Clc1ccc2sc(=O)n(CCCN3CCCCCC3)c2c1
Show InChI InChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)19(16(20)21-15)11-5-10-18-8-3-1-2-4-9-18/h6-7,12H,1-5,8-11H2
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7.40n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524440
PNG
(CHEMBL4441396)
Show SMILES Clc1ccc2sc(=O)n(CCCCN3CCCCCC3)c2c1
Show InChI InChI=1S/C17H23ClN2OS/c18-14-7-8-16-15(13-14)20(17(21)22-16)12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2
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7.60n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524445
PNG
(CHEMBL4564017)
Show SMILES Clc1ccc2sc(SCCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C16H21ClN2S2/c17-13-6-7-15-14(12-13)18-16(21-15)20-11-5-10-19-8-3-1-2-4-9-19/h6-7,12H,1-5,8-11H2
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7.90n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524441
PNG
(CHEMBL4455014)
Show SMILES Clc1ccc2sc(SCCCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C17H23ClN2S2/c18-14-7-8-16-15(13-14)19-17(22-16)21-12-6-5-11-20-9-3-1-2-4-10-20/h7-8,13H,1-6,9-12H2
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8.40n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524444
PNG
(CHEMBL4456267)
Show SMILES Clc1ccc2oc(SCCCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C17H23ClN2OS/c18-14-7-8-16-15(13-14)19-17(21-16)22-12-6-5-11-20-9-3-1-2-4-10-20/h7-8,13H,1-6,9-12H2
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11n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524449
PNG
(CHEMBL4448336)
Show SMILES Clc1ccc2oc(SCCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)18-16(20-15)21-11-5-10-19-8-3-1-2-4-9-19/h6-7,12H,1-5,8-11H2
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16n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
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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18n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524441
PNG
(CHEMBL4455014)
Show SMILES Clc1ccc2sc(SCCCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C17H23ClN2S2/c18-14-7-8-16-15(13-14)19-17(22-16)21-12-6-5-11-20-9-3-1-2-4-10-20/h7-8,13H,1-6,9-12H2
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22n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524447
PNG
(CHEMBL4472505)
Show SMILES Clc1ccc2oc(=O)n(CCCN3CCCCCC3)c2c1
Show InChI InChI=1S/C16H21ClN2O2/c17-13-6-7-15-14(12-13)19(16(20)21-15)11-5-10-18-8-3-1-2-4-9-18/h6-7,12H,1-5,8-11H2
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64n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524446
PNG
(CHEMBL4580124)
Show SMILES Clc1ccc2sc(=O)n(CCCN3CCCCCC3)c2c1
Show InChI InChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)19(16(20)21-15)11-5-10-18-8-3-1-2-4-9-18/h6-7,12H,1-5,8-11H2
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69n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524448
PNG
(CHEMBL4521420)
Show SMILES Clc1ccc2oc(SCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C15H19ClN2OS/c16-12-5-6-14-13(11-12)17-15(19-14)20-10-9-18-7-3-1-2-4-8-18/h5-6,11H,1-4,7-10H2
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87n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524439
PNG
(CHEMBL4553933)
Show SMILES Clc1ccc2oc(=O)n(CCN3CCCCCC3)c2c1
Show InChI InChI=1S/C15H19ClN2O2/c16-12-5-6-14-13(11-12)18(15(19)20-14)10-9-17-7-3-1-2-4-8-17/h5-6,11H,1-4,7-10H2
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99n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524443
PNG
(CHEMBL4460262)
Show SMILES Clc1ccc2sc(=O)n(CCN3CCCCCC3)c2c1
Show InChI InChI=1S/C15H19ClN2OS/c16-12-5-6-14-13(11-12)18(15(19)20-14)10-9-17-7-3-1-2-4-8-17/h5-6,11H,1-4,7-10H2
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180n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50524442
PNG
(CHEMBL4591107)
Show SMILES Clc1ccc2sc(SCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C15H19ClN2S2/c16-12-5-6-14-13(11-12)17-15(20-14)19-10-9-18-7-3-1-2-4-8-18/h5-6,11H,1-4,7-10H2
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407n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524439
PNG
(CHEMBL4553933)
Show SMILES Clc1ccc2oc(=O)n(CCN3CCCCCC3)c2c1
Show InChI InChI=1S/C15H19ClN2O2/c16-12-5-6-14-13(11-12)18(15(19)20-14)10-9-17-7-3-1-2-4-8-17/h5-6,11H,1-4,7-10H2
UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
652n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524442
PNG
(CHEMBL4591107)
Show SMILES Clc1ccc2sc(SCCN3CCCCCC3)nc2c1
Show InChI InChI=1S/C15H19ClN2S2/c16-12-5-6-14-13(11-12)17-15(20-14)19-10-9-18-7-3-1-2-4-8-18/h5-6,11H,1-4,7-10H2
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50524443
PNG
(CHEMBL4460262)
Show SMILES Clc1ccc2sc(=O)n(CCN3CCCCCC3)c2c1
Show InChI InChI=1S/C15H19ClN2OS/c16-12-5-6-14-13(11-12)18(15(19)20-14)10-9-17-7-3-1-2-4-8-17/h5-6,11H,1-4,7-10H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.67E+3n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120 mins by scintillation counting method


Eur J Med Chem 174: 226-235 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.056
BindingDB Entry DOI: 10.7270/Q2BC42ZD
More data for this
Ligand-Target Pair