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Compile Data Set for Download or QSAR

Found 928 hits of ki for UniProtKB: Q9R0C9   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50398057
PNG
(CHEMBL2181924)
Show SMILES FCCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2
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0.00250n/an/an/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from Sigma1 receptor in rat liver homogenate


J Med Chem 55: 8272-82 (2012)


Article DOI: 10.1021/jm300371c
BindingDB Entry DOI: 10.7270/Q2V40WB0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


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



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 opioid receptor in rat liver homogenate by liquid scintillation counting


ACS Med Chem Lett 2: 834-839 (2011)


Article DOI: 10.1021/ml2001505
BindingDB Entry DOI: 10.7270/Q2RR208C
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM94503
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-(me...)
Show SMILES CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
Show InChI InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
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0.0200n/an/an/an/an/an/an/an/a



Anaquest Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro affinity to displace [3H]naloxone from opiate receptor in freshly prepared rat brain homogenates


J Med Chem 32: 968-74 (1989)


Article DOI: 10.1021/jm00125a008
BindingDB Entry DOI: 10.7270/Q2XG9TBN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248926
PNG
(3-((1-(4-chlorobenzyl)piperidin-4-yl)methyl)benzo[...)
Show SMILES Clc1ccc(CN2CCC(Cn3c4ccccc4oc3=O)CC2)cc1
Show InChI InChI=1S/C20H21ClN2O2/c21-17-7-5-15(6-8-17)13-22-11-9-16(10-12-22)14-23-18-3-1-2-4-19(18)25-20(23)24/h1-8,16H,9-14H2
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0.0980n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting


J Med Chem 52: 5380-93 (2009)


Article DOI: 10.1021/jm900366z
BindingDB Entry DOI: 10.7270/Q2ZP4712
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248926
PNG
(3-((1-(4-chlorobenzyl)piperidin-4-yl)methyl)benzo[...)
Show SMILES Clc1ccc(CN2CCC(Cn3c4ccccc4oc3=O)CC2)cc1
Show InChI InChI=1S/C20H21ClN2O2/c21-17-7-5-15(6-8-17)13-22-11-9-16(10-12-22)14-23-18-3-1-2-4-19(18)25-20(23)24/h1-8,16H,9-14H2
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0.0980n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 opioid receptor in rat liver homogenate by liquid scintillation counting


ACS Med Chem Lett 2: 834-839 (2011)


Article DOI: 10.1021/ml2001505
BindingDB Entry DOI: 10.7270/Q2RR208C
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50248926
PNG
(3-((1-(4-chlorobenzyl)piperidin-4-yl)methyl)benzo[...)
Show SMILES Clc1ccc(CN2CCC(Cn3c4ccccc4oc3=O)CC2)cc1
Show InChI InChI=1S/C20H21ClN2O2/c21-17-7-5-15(6-8-17)13-22-11-9-16(10-12-22)14-23-18-3-1-2-4-19(18)25-20(23)24/h1-8,16H,9-14H2
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0.100n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane


Eur J Med Chem 44: 124-30 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.011
BindingDB Entry DOI: 10.7270/Q2639PHX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50001119
PNG
(8-(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-8-ylm...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccc4[nH]c(cc4c3O2)C#N)CC1
Show InChI InChI=1/C25H25N5O3/c26-13-17-12-20-21(28-17)6-7-22-23(20)33-19(15-32-22)14-29-10-8-25(9-11-29)24(31)27-16-30(25)18-4-2-1-3-5-18/h1-7,12,19,28H,8-11,14-16H2,(H,27,31)
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0.100n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity towards opioid receptor from rat whole brain using [3H]etorpine (33.2 Ci/mmol,0.2nanoM)as radioligand


J Med Chem 35: 3058-66 (1992)


Article DOI: 10.1021/jm00094a021
BindingDB Entry DOI: 10.7270/Q21835G5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374600
PNG
(CHEMBL272899)
Show SMILES CCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
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0.120n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50000066
PNG
((2-Azepan-1-yl-ethyl)-[2-(3,4-dichloro-phenyl)-eth...)
Show SMILES CN(CCN1CCCCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H26Cl2N2/c1-20(12-13-21-9-4-2-3-5-10-21)11-8-15-6-7-16(18)17(19)14-15/h6-7,14H,2-5,8-13H2,1H3
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0.170n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NANM binding to sigma receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum


J Med Chem 41: 468-77 (1998)


Article DOI: 10.1021/jm970059p
BindingDB Entry DOI: 10.7270/Q27W6CW7
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50012477
PNG
(1-Phenethyl-4-(phenyl-propionyl-amino)-piperidine-...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC
Show InChI InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
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0.25n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to rat brain membrane opioid receptors;(T= total opioid receptor family)


J Med Chem 33: 2456-64 (1990)


Article DOI: 10.1021/jm00171a020
BindingDB Entry DOI: 10.7270/Q21Z451M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM312233
PNG
(US9604926, Compound AZ-66 | US9724435, Compound AZ...)
Show SMILES CC(CCCn1c2ccc(F)cc2sc1=O)N1CCN(CC1)C1CCCCC1
Show InChI InChI=1/C22H32FN3OS/c1-17(24-12-14-25(15-13-24)19-7-3-2-4-8-19)6-5-11-26-20-10-9-18(23)16-21(20)28-22(26)27/h9-10,16-17,19H,2-8,11-15H2,1H3
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0.310n/an/an/an/an/an/an/an/a



The University of Mississippi

US Patent


Assay Description
Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were ...


US Patent US9724435 (2017)


Article DOI: 10.1021/jm0605740
BindingDB Entry DOI: 10.7270/Q2BZ6856
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50000069
PNG
(CHEMBL20377 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...)
Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3
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0.340n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards sigma-1 site in rat brain, using [3H](+)-3-PPP as radioligand


J Med Chem 37: 2285-91 (1994)


Article DOI: 10.1021/jm00041a006
BindingDB Entry DOI: 10.7270/Q29S1RPS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265433
PNG
(1-Isobutyl-4-phenylpiperidine-4-carbonitrile | CHE...)
Show SMILES CC(C)CN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C16H22N2/c1-14(2)12-18-10-8-16(13-17,9-11-18)15-6-4-3-5-7-15/h3-7,14H,8-12H2,1-2H3
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0.350n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
BindingDB Entry DOI: 10.7270/Q2W37W3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50058023
PNG
(4-(4-Bromo-phenoxymethyl)-1-(3-fluoro-propyl)-pipe...)
Show SMILES FCCCN1CCC(COc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C15H21BrFNO/c16-14-2-4-15(5-3-14)19-12-13-6-10-18(11-7-13)9-1-8-17/h2-5,13H,1,6-12H2
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0.380n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265436
PNG
(1-Phenylpropyl-4-phenylpiperidine-4-carbonitrile |...)
Show SMILES N#CC1(CCN(CCCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C21H24N2/c22-18-21(20-11-5-2-6-12-20)13-16-23(17-14-21)15-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12H,7,10,13-17H2
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0.380n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
BindingDB Entry DOI: 10.7270/Q2W37W3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50265434
PNG
(1-Benzyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES N#CC1(CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C19H20N2/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17/h1-10H,11-15H2
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0.410n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum


Eur J Med Chem 43: 1304-8 (2008)


Article DOI: 10.1016/j.ejmech.2007.09.026
BindingDB Entry DOI: 10.7270/Q2W37W3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50343621
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)pi...)
Show SMILES [O-][N+](=O)c1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21N3O4/c23-22(24)17-4-1-15(2-5-17)12-20-7-9-21(10-8-20)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2
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0.430n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay


Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50058007
PNG
(1-Cyclopropylmethyl-4-(4-iodo-phenoxymethyl)-piper...)
Show SMILES Ic1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22INO/c17-15-3-5-16(6-4-15)19-12-14-7-9-18(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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0.5n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50013849
PNG
(14-[4-azido(methyl)anilino]-4-cyclopropylmethyl-12...)
Show SMILES CN(C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45)c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1/C27H31N5O3/c1-31(19-7-5-18(6-8-19)29-30-28)20-10-11-27(34)22-14-17-4-9-21(33)24-23(17)26(27,25(20)35-24)12-13-32(22)15-16-2-3-16/h4-9,16,20,22,25,33-34H,2-3,10-15H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to rat brain membrane opioid receptors;(T= total opioid receptor family)


J Med Chem 33: 2456-64 (1990)


Article DOI: 10.1021/jm00171a020
BindingDB Entry DOI: 10.7270/Q21Z451M
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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0.550n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to rat brain membrane opioid receptors;(T= total opioid receptor family)


J Med Chem 33: 2456-64 (1990)


Article DOI: 10.1021/jm00171a020
BindingDB Entry DOI: 10.7270/Q21Z451M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374600
PNG
(CHEMBL272899)
Show SMILES CCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
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0.560n/an/an/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from Sigma1 receptor in rat liver homogenate


J Med Chem 55: 8272-82 (2012)


Article DOI: 10.1021/jm300371c
BindingDB Entry DOI: 10.7270/Q2V40WB0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50259004
PNG
(1'-[4-Fluorobenzyl]-3H-spiro[[2]benzofuran-1,4'pip...)
Show SMILES Fc1ccc(CN2CCC3(CC2)OCc2ccccc32)cc1
Show InChI InChI=1S/C19H20FNO/c20-17-7-5-15(6-8-17)13-21-11-9-19(10-12-21)18-4-2-1-3-16(18)14-22-19/h1-8H,9-14H2
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0.580n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay


J Med Chem 56: 3478-91 (2013)


Article DOI: 10.1021/jm301734g
BindingDB Entry DOI: 10.7270/Q28W3FN3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM312168
PNG
(US9604926, Compound CM-172 | US9724435, Compound C...)
Show SMILES O=c1oc2ccccc2n1CCCCN1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C22H26N2O2/c25-22-24(20-10-4-5-11-21(20)26-22)15-7-6-14-23-16-12-19(13-17-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2
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0.580n/an/an/an/an/an/an/an/a



The University of Mississippi

US Patent


Assay Description
Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were ...


US Patent US9724435 (2017)


Article DOI: 10.1021/jm0605740
BindingDB Entry DOI: 10.7270/Q2BZ6856
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50058010
PNG
(4-(4-Bromo-phenoxymethyl)-1-cyclopropylmethyl-pipe...)
Show SMILES Brc1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22BrNO/c17-15-3-5-16(6-4-15)19-12-14-7-9-18(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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0.600n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50013847
PNG
(CHEMBL312040 | Etonitazene | {2-[2-(4-Ethoxy-benzy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
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0.600n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to rat brain membrane opioid receptors;(T= total opioid receptor family)


J Med Chem 33: 2456-64 (1990)


Article DOI: 10.1021/jm00171a020
BindingDB Entry DOI: 10.7270/Q21Z451M
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50001113
PNG
(8-(4-Oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-8-ylm...)
Show SMILES NC(=O)c1cc2c3OC(CN4CCC5(CC4)N(CNC5=O)c4ccccc4)COc3ccc2[nH]1
Show InChI InChI=1/C25H27N5O4/c26-23(31)20-12-18-19(28-20)6-7-21-22(18)34-17(14-33-21)13-29-10-8-25(9-11-29)24(32)27-15-30(25)16-4-2-1-3-5-16/h1-7,12,17,28H,8-11,13-15H2,(H2,26,31)(H,27,32)
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0.600n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity towards opioid receptor from rat whole brain using [3H]etorpine (33.2 Ci/mmol,0.2nanoM)as radioligand


J Med Chem 35: 3058-66 (1992)


Article DOI: 10.1021/jm00094a021
BindingDB Entry DOI: 10.7270/Q21835G5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50058012
PNG
(4-[1-(4-Fluoro-benzyl)-piperidin-4-ylmethoxy]-benz...)
Show SMILES Fc1ccc(CN2CCC(COc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C20H21FN2O/c21-19-5-1-17(2-6-19)14-23-11-9-18(10-12-23)15-24-20-7-3-16(13-22)4-8-20/h1-8,18H,9-12,14-15H2
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0.760n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50343619
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-bromobenzyl)pi...)
Show SMILES Brc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21BrN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
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0.780n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay


Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50432550
PNG
(CHEMBL2347001)
Show SMILES FCCOc1ccc(CN2CCC3(CC2)OCc2ccccc32)cc1
Show InChI InChI=1S/C21H24FNO2/c22-11-14-24-19-7-5-17(6-8-19)15-23-12-9-21(10-13-23)20-4-2-1-3-18(20)16-25-21/h1-8H,9-16H2
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0.790n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay


J Med Chem 56: 3478-91 (2013)


Article DOI: 10.1021/jm301734g
BindingDB Entry DOI: 10.7270/Q28W3FN3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50253754
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N-m...)
Show SMILES CNC(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)
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0.800n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]Pentazocine from rat sigma 1 receptor in rat PC12 cells


J Med Chem 51: 6034-43 (2008)


Article DOI: 10.1021/jm800510m
BindingDB Entry DOI: 10.7270/Q2BV7GFM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50047016
PNG
(1-(4-Fluoro-phenyl)-4-[4-hydroxy-4-(3-trifluoromet...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
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0.800n/an/an/an/an/an/an/an/a



University of Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting


J Med Chem 52: 5380-93 (2009)


Article DOI: 10.1021/jm900366z
BindingDB Entry DOI: 10.7270/Q2ZP4712
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50343620
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-iodobenzyl)pip...)
Show SMILES Ic1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21IN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
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0.800n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay


Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50058008
PNG
(1-(2-Fluoro-ethyl)-4-(4-iodo-phenoxymethyl)-piperi...)
Show SMILES FCCN1CCC(COc2ccc(I)cc2)CC1
Show InChI InChI=1S/C14H19FINO/c15-7-10-17-8-5-12(6-9-17)11-18-14-3-1-13(16)2-4-14/h1-4,12H,5-11H2
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0.840n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50343618
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-fluorobenzyl)p...)
Show SMILES Fc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21FN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
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0.850n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay


Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50058011
PNG
(4-(3-Bromo-phenoxymethyl)-1-cyclopropylmethyl-pipe...)
Show SMILES Brc1cccc(OCC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C16H22BrNO/c17-15-2-1-3-16(10-15)19-12-14-6-8-18(9-7-14)11-13-4-5-13/h1-3,10,13-14H,4-9,11-12H2
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0.880n/an/an/an/an/an/an/an/a



ANSTO

Curated by ChEMBL


Assay Description
In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes


J Med Chem 40: 1657-67 (1997)


Article DOI: 10.1021/jm960720+
BindingDB Entry DOI: 10.7270/Q29G5KX8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
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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0.900n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50343622
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylbenzyl)-...)
Show SMILES Cc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C20H24N2O2/c1-16-2-4-17(5-3-16)13-21-8-10-22(11-9-21)14-18-6-7-19-20(12-18)24-15-23-19/h2-7,12H,8-11,13-15H2,1H3
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0.910n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay


Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM312167
PNG
(US9604926, Compound CM-171 | US9724435, Compound C...)
Show SMILES O=c1oc2ccccc2n1CCCCN1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33N3O2/c26-22-25(20-10-4-5-11-21(20)27-22)13-7-6-12-23-14-16-24(17-15-23)18-19-8-2-1-3-9-19/h4-5,10-11,19H,1-3,6-9,12-18H2
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US Patent
0.940n/an/an/an/an/an/an/an/a



The University of Mississippi

US Patent


Assay Description
Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were ...


US Patent US9724435 (2017)


Article DOI: 10.1021/jm0605740
BindingDB Entry DOI: 10.7270/Q2BZ6856
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50199806
PNG
(CHEMBL3944169 | US9862679, Compound 9a)
Show SMILES CC(O)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1/C22H30N2OS/c1-19(25)18-24-14-12-23(13-15-24)16-17-26-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22,25H,12-18H2,1H3
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0.940n/an/an/an/an/an/an/an/a



THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES OFFICE OF TECHNOLOGY TRANSFER, NATIONAL INSTITUTES OF HEALTH

US Patent


Assay Description
The uptake assays were carried out 2 days after transfection. Prior to the experiment, the cells were washed once in 500 ul of uptake buffer (25 mM 4...


US Patent US9862679 (2018)

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


(RAT)
BDBM50398057
PNG
(CHEMBL2181924)
Show SMILES FCCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2
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0.960n/an/an/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from Sigma1 receptor in rat liver homogenate


J Med Chem 55: 8272-82 (2012)


Article DOI: 10.1021/jm300371c
BindingDB Entry DOI: 10.7270/Q2V40WB0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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1.03n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50095699
PNG
(3-Hex-5-enyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2...)
Show SMILES CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC=C
Show InChI InChI=1S/C20H29NO/c1-4-5-6-7-11-21-12-10-20(3)15(2)19(21)13-16-8-9-17(22)14-18(16)20/h4,8-9,14-15,19,22H,1,5-7,10-13H2,2-3H3/t15?,19?,20-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocaine at the Kd concentration 2nM .


J Med Chem 43: 5030-6 (2001)


Article DOI: 10.1021/jm000317+
BindingDB Entry DOI: 10.7270/Q2CV4H0C
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50223637
PNG
(ALPHACETYLMETHADOL | Alphacemethadone | Alphacetyl...)
Show SMILES CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
Show InChI InChI=1/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/s2
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]- naloxone binding to Opioid receptors in rat brain membrane in the absence of Na


J Med Chem 24: 903-6 (1981)


Article DOI: 10.1021/jm00139a030
BindingDB Entry DOI: 10.7270/Q26W9D8D
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.28n/an/an/an/an/an/an/an/a



The University of Mississippi

US Patent


Assay Description
Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were ...


US Patent US9724435 (2017)


Article DOI: 10.1021/jm0605740
BindingDB Entry DOI: 10.7270/Q2BZ6856
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.28n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50310078
PNG
((R/S)-1-(3-(6-Methoxynaphthalen-2-yl)butyl)piperid...)
Show SMILES COc1ccc2cc(ccc2c1)C(C)CCN1CCCCC1
Show InChI InChI=1/C20H27NO/c1-16(10-13-21-11-4-3-5-12-21)17-6-7-19-15-20(22-2)9-8-18(19)14-17/h6-9,14-16H,3-5,10-13H2,1-2H3
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1.29n/an/an/an/an/an/an/an/a



University of Pavia

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 opioid receptor in rat liver homogenate


Bioorg Med Chem 18: 1204-12 (2010)


Article DOI: 10.1016/j.bmc.2009.12.039
BindingDB Entry DOI: 10.7270/Q2PN95S5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.30n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate after 120 mins


Bioorg Med Chem Lett 22: 5493-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.026
BindingDB Entry DOI: 10.7270/Q2FF3TDK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM312174
PNG
(US9604926, Compound CM-176 | US9724435, Compound C...)
Show SMILES O=c1oc2ccccc2n1CCN1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C21H25N3O2/c25-21-24(19-8-4-5-9-20(19)26-21)17-16-23-14-12-22(13-15-23)11-10-18-6-2-1-3-7-18/h1-9H,10-17H2
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1.43n/an/an/an/an/an/an/an/a



The University of Mississippi

US Patent


Assay Description
Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were ...


US Patent US9724435 (2017)


Article DOI: 10.1021/jm0605740
BindingDB Entry DOI: 10.7270/Q2BZ6856
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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1.48n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50038281
PNG
(7-((E)-3-Iodo-allylamino)-5,6,7,8-tetrahydro-napht...)
Show SMILES Oc1ccc2CCC(Cc2c1)NC\C=C\I
Show InChI InChI=1/C13H16INO/c14-6-1-7-15-12-4-2-10-3-5-13(16)9-11(10)8-12/h1,3,5-6,9,12,15-16H,2,4,7-8H2/b6-1+
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1.68n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
tested for the inhibitory activity against sigma receptor rat cerebellar


J Med Chem 37: 4245-50 (1995)


Article DOI: 10.1021/jm00050a021
BindingDB Entry DOI: 10.7270/Q2S46R0H
More data for this
Ligand-Target Pair
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