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Compile Data Set for Download or QSAR

Found 690 hits with Last Name = 'almansa' and Initial = 'c'   
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 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))
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


(Mus musculus (Mouse))
BDBM50077877
PNG
(CHEMBL3417042 | US9611229, 2)
Show SMILES Clc1ccc(cc1Cl)-n1cc(NCCN2CCCCC2)nn1
Show InChI InChI=1S/C15H19Cl2N5/c16-13-5-4-12(10-14(13)17)22-11-15(19-20-22)18-6-9-21-7-2-1-3-8-21/h4-5,10-11,18H,1-3,6-9H2
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4.80n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...


US Patent US9611229 (2017)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50077877
PNG
(CHEMBL3417042 | US9611229, 2)
Show SMILES Clc1ccc(cc1Cl)-n1cc(NCCN2CCCCC2)nn1
Show InChI InChI=1S/C15H19Cl2N5/c16-13-5-4-12(10-14(13)17)22-11-15(19-20-22)18-6-9-21-7-2-1-3-8-21/h4-5,10-11,18H,1-3,6-9H2
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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 cells after 120 mins by liquid scintillation counting


J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
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))
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))
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


(Cavia porcellus (Guinea pig))
BDBM287137
PNG
(1-(1-(2-(azepan- 1-yl)ethyl)-1H- pyrazolo[3,4- d]p...)
Show SMILES CCCNC(=S)Nc1ncnc2n(CCN3CCCCCC3)ncc12
Show InChI InChI=1S/C17H27N7S/c1-2-7-18-17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-5-3-4-6-9-23/h12-13H,2-11H2,1H3,(H2,18,19,20,22,25)
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6.70n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

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


(Mus musculus (Mouse))
BDBM50077891
PNG
(CHEMBL3417066 | US9611229, 12)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl
Show InChI InChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-10-23-8-3-1-2-4-9-23/h5-6,11,13,20H,1-4,7-10,12H2
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US Patent
8.70n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...


US Patent US9611229 (2017)

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))
BDBM50077891
PNG
(CHEMBL3417066 | US9611229, 12)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl
Show InChI InChI=1S/C17H23Cl2N5/c18-15-6-5-14(11-16(15)19)12-24-13-17(21-22-24)20-7-10-23-8-3-1-2-4-9-23/h5-6,11,13,20H,1-4,7-10,12H2
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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 cells after 120 mins by liquid scintillation counting


J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM287087
PNG
(N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyri...)
Show SMILES CC(C)(C)C(=O)Nc1ncnc2n(CCN3CCCCCC3)ncc12
Show InChI InChI=1S/C18H28N6O/c1-18(2,3)17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-6-4-5-7-9-23/h12-13H,4-11H2,1-3H3,(H,19,20,22,25)
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US Patent
9.20n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM287138
PNG
(1-(1-(2-(azepan- 1-yl)ethyl)-1H- pyrazolo[3,4- d]p...)
Show SMILES CCNC(=S)Nc1ncnc2n(CCN3CCCCCC3)ncc12
Show InChI InChI=1S/C16H25N7S/c1-2-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)10-9-22-7-5-3-4-6-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24)
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9.20n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

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


(Cavia porcellus (Guinea pig))
BDBM287101
PNG
(N-(1-(2-(Azepan-1- yl)ethyl)-1H-pyrazolo[3,4- d]py...)
Show SMILES O=C(Nc1ncnc2n(CCN3CCCCCC3)ncc12)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H34N6O/c31-23(24-12-17-9-18(13-24)11-19(10-17)14-24)28-21-20-15-27-30(22(20)26-16-25-21)8-7-29-5-3-1-2-4-6-29/h15-19H,1-14H2,(H,25,26,28,31)
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9.40n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

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))
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))
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))
BDBM50077886
PNG
(CHEMBL3417058 | US9611229, 9)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl
Show InChI InChI=1S/C16H21Cl2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2
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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 cells after 120 mins by liquid scintillation counting


J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
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))
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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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 cells after 120 mins by liquid scintillation counting


J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
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


(Mus musculus (Mouse))
BDBM50077886
PNG
(CHEMBL3417058 | US9611229, 9)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl
Show InChI InChI=1S/C16H21Cl2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2
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10.3n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...


US Patent US9611229 (2017)

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


(Mus musculus (Mouse))
BDBM314366
PNG
(N-(2-(azepan-1- yl)ethyl)-1-(1- adamantyl)-1H- 1,2...)
Show SMILES C(CN1CCCCCC1)Nc1cn(nn1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H33N5/c1-2-4-7-24(6-3-1)8-5-21-19-15-25(23-22-19)20-12-16-9-17(13-20)11-18(10-16)14-20/h15-18,21H,1-14H2
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10.8n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...


US Patent US9611229 (2017)

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


(Cavia porcellus (Guinea pig))
BDBM287111
PNG
(N-(1-(2-(azepan-1- yl)ethyl)-1H-pyrazolo[3,4- d]py...)
Show SMILES CC1(C)C(C(=O)Nc2ncnc3n(CCN4CCCCCC4)ncc23)C1(C)C
Show InChI InChI=1S/C21H32N6O/c1-20(2)16(21(20,3)4)19(28)25-17-15-13-24-27(18(15)23-14-22-17)12-11-26-9-7-5-6-8-10-26/h13-14,16H,5-12H2,1-4H3,(H,22,23,25,28)
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11.1n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

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


(Mus musculus (Mouse))
BDBM50077899
PNG
(CHEMBL3417052 | US9611229, 13)
Show SMILES Fc1cccc(c1)-n1cc(NCCN2CCCCCC2)nn1
Show InChI InChI=1S/C16H22FN5/c17-14-6-5-7-15(12-14)22-13-16(19-20-22)18-8-11-21-9-3-1-2-4-10-21/h5-7,12-13,18H,1-4,8-11H2
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11.7n/an/an/an/an/an/an/an/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the 61-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. For...


US Patent US9611229 (2017)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50077899
PNG
(CHEMBL3417052 | US9611229, 13)
Show SMILES Fc1cccc(c1)-n1cc(NCCN2CCCCCC2)nn1
Show InChI InChI=1S/C16H22FN5/c17-14-6-5-7-15(12-14)22-13-16(19-20-22)18-8-11-21-9-3-1-2-4-10-21/h5-7,12-13,18H,1-4,8-11H2
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12n/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 cells after 120 mins by liquid scintillation counting


J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM287140
PNG
(N-(1-(2-(4-tert- butylpiperidin-1-yl)ethyl)- 1H-py...)
Show SMILES CC(C)(C)C1CCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc23)CC1
Show InChI InChI=1S/C21H34N6O/c1-20(2,3)15-7-9-26(10-8-15)11-12-27-18-16(13-24-27)17(22-14-23-18)25-19(28)21(4,5)6/h13-15H,7-12H2,1-6H3,(H,22,23,25,28)
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12.2n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM287088
PNG
(N-(1-[2-(Piperidin-1- yl)ethyl]-1H-pyrazolo[3,4- d...)
Show SMILES O=C(Nc1ncnc2n(CCN3CCCCC3)ncc12)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H32N6O/c30-22(23-11-16-8-17(12-23)10-18(9-16)13-23)27-20-19-14-26-29(21(19)25-15-24-20)7-6-28-4-2-1-3-5-28/h14-18H,1-13H2,(H,24,25,27,30)
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12.7n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM287135
PNG
(1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyri...)
Show SMILES CCCCNC(=S)Nc1ncnc2n(CCN3CCCCCC3)ncc12
Show InChI InChI=1S/C18H29N7S/c1-2-3-8-19-18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-11-24-9-6-4-5-7-10-24/h13-14H,2-12H2,1H3,(H2,19,20,21,23,26)
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UniChem
US Patent
12.8n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50077905
PNG
(CHEMBL3417068 | US9611229, 33)
Show SMILES Clc1ccc(Cn2cc(NCCN3CCCOCC3)nn2)cc1Cl
Show InChI InChI=1S/C16H21Cl2N5O/c17-14-3-2-13(10-15(14)18)11-23-12-16(20-21-23)19-4-6-22-5-1-8-24-9-7-22/h2-3,10,12,19H,1,4-9,11H2
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PubMed
13n/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 cells after 120 mins by liquid scintillation counting


J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM287097
PNG
(N-(1-(2-(Azepan-1- yl)ethyl)-1H-pyrazolo[3,4- d]py...)
Show SMILES O=C(Nc1ncnc2n(CCN3CCCCCC3)ncc12)C1CCCCC1
Show InChI InChI=1S/C20H30N6O/c27-20(16-8-4-3-5-9-16)24-18-17-14-23-26(19(17)22-15-21-18)13-12-25-10-6-1-2-7-11-25/h14-16H,1-13H2,(H,21,22,24,27)
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13.1n/an/an/an/an/an/a7.4n/a



LABORATORIOS DEL DR. ESTEVE S.A.

US Patent


Assay Description
Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...


US Patent US9567338 (2017)

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
PDB

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Article
PubMed
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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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