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Compile Data Set for Download or QSAR

Found 621 hits with Last Name = 'merlos' and Initial = 'm'   
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


(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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2.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(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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2.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396404
PNG
(CHEMBL2170226)
Show SMILES Cc1cc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H19Cl2N3O/c1-12-10-16(22-9-8-20-6-2-3-7-20)19-21(12)13-4-5-14(17)15(18)11-13/h4-5,10-11H,2-3,6-9H2,1H3
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5.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396403
PNG
(CHEMBL2170227)
Show SMILES Cc1cc(OCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-9-21-7-3-2-4-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
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5.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431064
PNG
(4-(3,4-Dichlorophenethyl)Morpholine | CHEMBL233878...)
Show SMILES Clc1ccc(CCN2CCOCC2)cc1Cl
Show InChI InChI=1S/C12H15Cl2NO/c13-11-2-1-10(9-12(11)14)3-4-15-5-7-16-8-6-15/h1-2,9H,3-8H2
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6.30n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50044725
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-methyl-piperaz...)
Show SMILES CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C13H18Cl2N2/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3
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6.30n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396381
PNG
(CHEMBL2170222)
Show SMILES Cc1cc(OCCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-5-4-10-22-8-2-3-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3
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6.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396380
PNG
(CHEMBL2170223)
Show SMILES Cc1cc(OCCCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O/c1-15-13-19(22-24(15)16-7-8-17(20)18(21)14-16)25-12-6-5-11-23-9-3-2-4-10-23/h7-8,13-14H,2-6,9-12H2,1H3
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7.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396373
PNG
(CHEMBL2170213)
Show SMILES CC(=O)C1CCN(CCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C18H21Cl2N3O2/c1-13(24)14-4-7-22(8-5-14)10-11-25-18-6-9-23(21-18)15-2-3-16(19)17(20)12-15/h2-3,6,9,12,14H,4-5,7-8,10-11H2,1H3
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7.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396395
PNG
(CHEMBL2170237)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCN2CCOCC2)n1
Show InChI InChI=1S/C15H17Cl2N3O2/c16-13-2-1-12(11-14(13)17)20-4-3-15(18-20)22-10-7-19-5-8-21-9-6-19/h1-4,11H,5-10H2
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8.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396364
PNG
(CHEMBL2170206)
Show SMILES COCCN(C)CCCCOc1ccn(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O2/c1-21(10-12-23-2)8-3-4-11-24-17-7-9-22(20-17)14-5-6-15(18)16(19)13-14/h5-7,9,13H,3-4,8,10-12H2,1-2H3
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8.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396401
PNG
(CHEMBL2170229)
Show SMILES CC1CCN(CCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C18H23Cl2N3O/c1-13-5-7-22(8-6-13)9-10-24-18-11-14(2)23(21-18)15-3-4-16(19)17(20)12-15/h3-4,11-13H,5-10H2,1-2H3
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8.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396397
PNG
(CHEMBL2170235)
Show SMILES Cc1cc(OCCNC2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-13-11-18(24-10-9-21-14-5-3-2-4-6-14)22-23(13)15-7-8-16(19)17(20)12-15/h7-8,11-12,14,21H,2-6,9-10H2,1H3
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8.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396391
PNG
(CHEMBL2170212)
Show SMILES CC1CCN(CCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-4-7-21(8-5-13)10-11-23-17-6-9-22(20-17)14-2-3-15(18)16(19)12-14/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3
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8.60n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396392
PNG
(CHEMBL2170211)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCN2CCCCCC2)n1
Show InChI InChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-10-7-17(20-22)23-12-11-21-8-3-1-2-4-9-21/h5-7,10,13H,1-4,8-9,11-12H2
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8.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396402
PNG
(CHEMBL2170228)
Show SMILES Cc1cc(OCCN2CCCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-10-22-8-4-2-3-5-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3
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9.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396359
PNG
(CHEMBL2170055)
Show SMILES Cc1c(C)n(nc1OCCN1CCOCC1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O2/c1-12-13(2)22(14-3-4-15(18)16(19)11-14)20-17(12)24-10-7-21-5-8-23-9-6-21/h3-4,11H,5-10H2,1-2H3
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9.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396335
PNG
(CHEMBL2170054)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(NCCN2CCCCC2)n1
Show InChI InChI=1S/C16H20Cl2N4/c17-14-5-4-13(12-15(14)18)22-10-6-16(20-22)19-7-11-21-8-2-1-3-9-21/h4-6,10,12H,1-3,7-9,11H2,(H,19,20)
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9.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396384
PNG
(CHEMBL2170219)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCCN2CCCCC2)n1
Show InChI InChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-11-7-17(20-22)23-12-4-10-21-8-2-1-3-9-21/h5-7,11,13H,1-4,8-10,12H2
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9.60n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396378
PNG
(CHEMBL2170071)
Show SMILES CN1CCN(CCCCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C19H26Cl2N4O/c1-15-13-19(22-25(15)16-5-6-17(20)18(21)14-16)26-12-4-3-7-24-10-8-23(2)9-11-24/h5-6,13-14H,3-4,7-12H2,1-2H3
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9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396398
PNG
(CHEMBL2170234)
Show SMILES CCN(CC)CCOc1cc(C)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H21Cl2N3O/c1-4-20(5-2)8-9-22-16-10-12(3)21(19-16)13-6-7-14(17)15(18)11-13/h6-7,10-11H,4-5,8-9H2,1-3H3
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9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396346
PNG
(CHEMBL2170068)
Show SMILES Cc1cc(OCCN2CCCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H23N3O/c1-16-14-20(24-13-12-22-10-4-5-11-22)21-23(16)19-9-8-17-6-2-3-7-18(17)15-19/h2-3,6-9,14-15H,4-5,10-13H2,1H3
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9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396347
PNG
(CHEMBL2170067)
Show SMILES Cc1cc(OCCN2CCCCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C21H25N3O/c1-17-15-21(25-14-13-23-11-5-2-6-12-23)22-24(17)20-10-9-18-7-3-4-8-19(18)16-20/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3
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10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396368
PNG
(CHEMBL2170076)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCCCN2CCSCC2)n1
Show InChI InChI=1S/C17H21Cl2N3OS/c18-15-4-3-14(13-16(15)19)22-7-5-17(20-22)23-10-2-1-6-21-8-11-24-12-9-21/h3-5,7,13H,1-2,6,8-12H2
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10.2n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396387
PNG
(CHEMBL2170217)
Show SMILES Cc1cc(OCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-4-9-21-7-2-3-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
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10.4n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396376
PNG
(CHEMBL2170225)
Show SMILES Cc1cc(OCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H19Cl2N3O2/c1-12-10-16(23-9-6-20-4-7-22-8-5-20)19-21(12)13-2-3-14(17)15(18)11-13/h2-3,10-11H,4-9H2,1H3
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10.8n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396375
PNG
(CHEMBL2170231)
Show SMILES CN1CCN(CCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H22Cl2N4O/c1-13-11-17(24-10-9-22-7-5-21(2)6-8-22)20-23(13)14-3-4-15(18)16(19)12-14/h3-4,11-12H,5-10H2,1-2H3
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11.1n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396372
PNG
(CHEMBL2170072)
Show SMILES CCN(CC)CCCCOc1cc(C)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H25Cl2N3O/c1-4-22(5-2)10-6-7-11-24-18-12-14(3)23(21-18)15-8-9-16(19)17(20)13-15/h8-9,12-13H,4-7,10-11H2,1-3H3
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11.7n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396382
PNG
(CHEMBL2170221)
Show SMILES Cc1cc(OCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O2/c1-14-12-18(21-23(14)15-4-5-16(19)17(20)13-15)25-9-3-2-6-22-7-10-24-11-8-22/h4-5,12-13H,2-3,6-11H2,1H3
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13.3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396386
PNG
(CHEMBL2170218)
Show SMILES CN1CCN(CCCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C18H24Cl2N4O/c1-14-12-18(21-24(14)15-4-5-16(19)17(20)13-15)25-11-3-6-23-9-7-22(2)8-10-23/h4-5,12-13H,3,6-11H2,1-2H3
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13.3n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431034
PNG
(CHEMBL2338762)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C23H35NO2/c1-16(2)12-14-25-18-10-11-21-20(15-18)23-19(9-6-13-26-23)22(24-21)17-7-4-3-5-8-17/h10-11,15-17,19,22-24H,3-9,12-14H2,1-2H3/t19-,22+,23-/m0/s1
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14n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396338
PNG
(CHEMBL2170051)
Show SMILES Cc1cc(SCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H19Cl2N3OS/c1-12-10-16(23-9-6-20-4-7-22-8-5-20)19-21(12)13-2-3-14(17)15(18)11-13/h2-3,10-11H,4-9H2,1H3
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14.2n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396399
PNG
(CHEMBL2170233)
Show SMILES Cc1cc(OCCN2CCN(CC2)c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O/c1-17-15-22(25-28(17)19-7-8-20(23)21(24)16-19)29-14-13-26-9-11-27(12-10-26)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3
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14.8n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396367
PNG
(CHEMBL2170203)
Show SMILES C[C@H]1CN(CCCCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)C[C@@H](C)O1
Show InChI InChI=1S/C19H25Cl2N3O2/c1-14-12-23(13-15(2)26-14)8-3-4-10-25-19-7-9-24(22-19)16-5-6-17(20)18(21)11-16/h5-7,9,11,14-15H,3-4,8,10,12-13H2,1-2H3/t14-,15+
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14.8n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431037
PNG
(CHEMBL2338759)
Show SMILES CC(C)CCOc1ccc2N[C@H](C3CCN(Cc4ccccc4)CC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C29H40N2O2/c1-21(2)14-18-32-24-10-11-27-26(19-24)29-25(9-6-17-33-29)28(30-27)23-12-15-31(16-13-23)20-22-7-4-3-5-8-22/h3-5,7-8,10-11,19,21,23,25,28-30H,6,9,12-18,20H2,1-2H3/t25-,28+,29-/m0/s1
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15n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396394
PNG
(CHEMBL2170238)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCN2CCCC2)n1
Show InChI InChI=1S/C15H17Cl2N3O/c16-13-4-3-12(11-14(13)17)20-8-5-15(18-20)21-10-9-19-6-1-2-7-19/h3-5,8,11H,1-2,6-7,9-10H2
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15.7n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396400
PNG
(CHEMBL2170230)
Show SMILES Cc1cc(OCCN2CCC(CC2)n2cnc3cccnc23)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H24Cl2N6O/c1-16-13-22(28-31(16)18-4-5-19(24)20(25)14-18)32-12-11-29-9-6-17(7-10-29)30-15-27-21-3-2-8-26-23(21)30/h2-5,8,13-15,17H,6-7,9-12H2,1H3
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16n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396385
PNG
(CHEMBL2169891)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCCN2CCOCC2)n1
Show InChI InChI=1S/C16H19Cl2N3O2/c17-14-3-2-13(12-15(14)18)21-6-4-16(19-21)23-9-1-5-20-7-10-22-11-8-20/h2-4,6,12H,1,5,7-11H2
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16.1n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396383
PNG
(CHEMBL2170220)
Show SMILES CN1CCN(CCCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H22Cl2N4O/c1-21-8-10-22(11-9-21)6-2-12-24-17-5-7-23(20-17)14-3-4-15(18)16(19)13-14/h3-5,7,13H,2,6,8-12H2,1H3
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16.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396393
PNG
(CHEMBL2170239)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCN2CCCCC2)n1
Show InChI InChI=1S/C16H19Cl2N3O/c17-14-5-4-13(12-15(14)18)21-9-6-16(19-21)22-11-10-20-7-2-1-3-8-20/h4-6,9,12H,1-3,7-8,10-11H2
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16.7n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396352
PNG
(CHEMBL2170062)
Show SMILES Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
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17n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396352
PNG
(CHEMBL2170062)
Show SMILES Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
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17n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396366
PNG
(CHEMBL2170204)
Show SMILES CCN(CC)CCCCOc1ccn(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O/c1-3-21(4-2)10-5-6-12-23-17-9-11-22(20-17)14-7-8-15(18)16(19)13-14/h7-9,11,13H,3-6,10,12H2,1-2H3
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17.2n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396369
PNG
(CHEMBL2170075)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCCCN2CCOCC2)n1
Show InChI InChI=1S/C17H21Cl2N3O2/c18-15-4-3-14(13-16(15)19)22-7-5-17(20-22)24-10-2-1-6-21-8-11-23-12-9-21/h3-5,7,13H,1-2,6,8-12H2
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17.6n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396354
PNG
(CHEMBL2170060)
Show SMILES Clc1ccc(cc1)-n1ccc(OCCN2CCOCC2)n1
Show InChI InChI=1S/C15H18ClN3O2/c16-13-1-3-14(4-2-13)19-6-5-15(17-19)21-12-9-18-7-10-20-11-8-18/h1-6H,7-12H2
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17.8n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396388
PNG
(CHEMBL2170216)
Show SMILES Cc1cc(OCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O2/c1-13-11-17(24-8-2-5-21-6-9-23-10-7-21)20-22(13)14-3-4-15(18)16(19)12-14/h3-4,11-12H,2,5-10H2,1H3
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18.9n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50431036
PNG
(CHEMBL2338760)
Show SMILES CCCCCc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
Show InChI InChI=1S/C23H35NO/c1-2-3-5-9-17-13-14-21-20(16-17)23-19(12-8-15-25-23)22(24-21)18-10-6-4-7-11-18/h13-14,16,18-19,22-24H,2-12,15H2,1H3/t19-,22+,23-/m0/s1
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19n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis


J Med Chem 56: 3656-65 (2013)


Article DOI: 10.1021/jm400181k
BindingDB Entry DOI: 10.7270/Q2NK3GC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396348
PNG
(CHEMBL2170066)
Show SMILES C(CN1CCOCC1)Oc1ccn(n1)C1CCCCC1
Show InChI InChI=1S/C15H25N3O2/c1-2-4-14(5-3-1)18-7-6-15(16-18)20-13-10-17-8-11-19-12-9-17/h6-7,14H,1-5,8-13H2
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23.1n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396365
PNG
(CHEMBL2170205)
Show SMILES CN(CCCCOc1ccn(n1)-c1ccc(Cl)c(Cl)c1)Cc1ccccc1
Show InChI InChI=1S/C21H23Cl2N3O/c1-25(16-17-7-3-2-4-8-17)12-5-6-14-27-21-11-13-26(24-21)18-9-10-19(22)20(23)15-18/h2-4,7-11,13,15H,5-6,12,14,16H2,1H3
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24n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396379
PNG
(CHEMBL2170224)
Show SMILES Cc1cc(OCCCCN2CCC(CC2)c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H29Cl2N3O/c1-19-17-25(28-30(19)22-9-10-23(26)24(27)18-22)31-16-6-5-13-29-14-11-21(12-15-29)20-7-3-2-4-8-20/h2-4,7-10,17-18,21H,5-6,11-16H2,1H3
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26n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
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