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Compile Data Set for Download or QSAR

Found 1142 hits Enz. Inhib. hit(s) with Target = 'OPIATE Sigma' AND taxid = 10116   
Target
(Institution)
LigandTarget
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
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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=1S/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

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


Citation and Details
More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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

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


Citation and Details
More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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 60607-7061

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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50374598
PNG
(CHEMBL272603)
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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50310078
PNG
((R/S)-1-(3-(6-Methoxynaphthalen-2-yl)butyl)piperid...)
Show SMILES COc1ccc2cc(ccc2c1)C(C)CCN1CCCCC1
Show InChI InChI=1S/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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50374598
PNG
(CHEMBL272603)
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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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=1S/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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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=1S/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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50432555
PNG
(CHEMBL2347002)
Show SMILES COc1ccc(CN2CCC3(CC2)OCc2ccccc32)cc1
Show InChI InChI=1S/C20H23NO2/c1-22-18-8-6-16(7-9-18)14-21-12-10-20(11-13-21)19-5-3-2-4-17(19)15-23-20/h2-9H,10-15H2,1H3
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1.70n/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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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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1.70n/an/an/an/an/an/an/an/a



Savannah State University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by scintillation counting


Bioorg Med Chem 20: 6856-61 (2012)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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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1.70n/an/an/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


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


J Med Chem 55: 8272-82 (2012)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058022
PNG
(1-(3-Fluoro-propyl)-4-pentafluorophenyloxymethyl-p...)
Show SMILES FCCCN1CCC(COc2c(F)c(F)c(F)c(F)c2F)CC1
Show InChI InChI=1S/C15H17F6NO/c16-4-1-5-22-6-2-9(3-7-22)8-23-15-13(20)11(18)10(17)12(19)14(15)21/h9H,1-8H2
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1.70n/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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50265407
PNG
(1-Propyl-4-phenylpiperidine-4-carbonitrile | CHEMB...)
Show SMILES CCCN1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C15H20N2/c1-2-10-17-11-8-15(13-16,9-12-17)14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3
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1.70n/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)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50380360
PNG
(CHEMBL2017957)
Show SMILES CC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C22H27ClN2O/c1-18(26)25(16-19-5-3-2-4-6-19)17-21-11-13-24(14-12-21)15-20-7-9-22(23)10-8-20/h2-10,21H,11-17H2,1H3
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1.87n/an/an/an/an/an/an/an/a


TBA

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


Citation and Details
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50424039
PNG
(CHEMBL2314424)
Show SMILES FCCOc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C21H25FN2O3/c22-7-12-25-19-4-1-17(2-5-19)14-23-8-10-24(11-9-23)15-18-3-6-20-21(13-18)27-16-26-20/h1-6,13H,7-12,14-16H2
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1.90n/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 sigma1 receptor in rat brain membranes


Bioorg Med Chem 21: 215-22 (2012)

More data for this
Ligand-Target Pair
OPIATE Sigma


(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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2n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 81: 4983-7 (1984)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50261134
PNG
(CHEMBL497550 | N-Ethyl-2-piperidin-1-yl-N-{2-[3-(t...)
Show SMILES CCN(CCN1CCCCC1)CCc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C18H27F3N2O/c1-2-22(13-14-23-10-4-3-5-11-23)12-9-16-7-6-8-17(15-16)24-18(19,20)21/h6-8,15H,2-5,9-14H2,1H3
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2n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


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


J Med Chem 51: 3322-5 (2008)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50261084
PNG
(CHEMBL526849 | N-Ethyl-2-piperidin-1-yl-N-{2-[4-(t...)
Show SMILES CCN(CCN1CCCCC1)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H27F3N2O/c1-2-22(14-15-23-11-4-3-5-12-23)13-10-16-6-8-17(9-7-16)24-18(19,20)21/h6-9H,2-5,10-15H2,1H3
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2n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


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


J Med Chem 51: 3322-5 (2008)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50261083
PNG
(CHEMBL498564 | N-Methyl-2-piperidin-1-yl-N-{2-[4-(...)
Show SMILES CN(CCN1CCCCC1)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H25F3N2O/c1-21(13-14-22-10-3-2-4-11-22)12-9-15-5-7-16(8-6-15)23-17(18,19)20/h5-8H,2-4,9-14H2,1H3
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2n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


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


J Med Chem 51: 3322-5 (2008)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50039200
PNG
((4-Phenyl-butyl)-(5-phenyl-pentyl)-amine | CHEMBL2...)
Show SMILES C(CCNCCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C21H29N/c1-4-12-20(13-5-1)16-8-3-10-18-22-19-11-9-17-21-14-6-2-7-15-21/h1-2,4-7,12-15,22H,3,8-11,16-19H2
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2n/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]DTG as radioligand


J Med Chem 37: 2285-91 (1994)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50261131
PNG
(CHEMBL498775 | N-Methyl-2-pyrrolidin-1-yl-N-{2-[3-...)
Show SMILES CN(CCN1CCCC1)CCc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C16H23F3N2O/c1-20(11-12-21-8-2-3-9-21)10-7-14-5-4-6-15(13-14)22-16(17,18)19/h4-6,13H,2-3,7-12H2,1H3
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2n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


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


J Med Chem 51: 3322-5 (2008)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50058009
PNG
(4-[1-(2-Bromo-benzyl)-piperidin-4-ylmethoxy]-benzo...)
Show SMILES Brc1ccccc1CN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C20H21BrN2O/c21-20-4-2-1-3-18(20)14-23-11-9-17(10-12-23)15-24-19-7-5-16(13-22)6-8-19/h1-8,17H,9-12,14-15H2
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UniChem
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PubMed
2.02n/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)

More data for this
Ligand-Target Pair
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