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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50039584   
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


(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

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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0.0980n/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)
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

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)
BDBM50295408
PNG
(3-[4-(N-Benzyl-N-methylamino)butyl]benzo[d]oxazol-...)
Show SMILES CN(CCCCn1c2ccccc2oc1=O)Cc1ccccc1
Show InChI InChI=1S/C19H22N2O2/c1-20(15-16-9-3-2-4-10-16)13-7-8-14-21-17-11-5-6-12-18(17)23-19(21)22/h2-6,9-12H,7-8,13-15H2,1H3
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2.60n/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)
BDBM50248905
PNG
(3-((1-benzylpiperidin-4-yl)methyl)benzo[d]oxazol-2...)
Show SMILES O=c1oc2ccccc2n1CC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H22N2O2/c23-20-22(18-8-4-5-9-19(18)24-20)15-17-10-12-21(13-11-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
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3.58n/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)
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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5.70n/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)
BDBM50295411
PNG
(3-[4-[N-(4-Chlorobenzyl)-N-methylamino]butyl]benzo...)
Show SMILES CN(CCCCn1c2ccccc2oc1=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN2O2/c1-21(14-15-8-10-16(20)11-9-15)12-4-5-13-22-17-6-2-3-7-18(17)24-19(22)23/h2-3,6-11H,4-5,12-14H2,1H3
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7.10n/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)
BDBM50295422
PNG
(CHEMBL559979 | N-Benzyl-1-(4-chlorobenzyl)piperidi...)
Show SMILES Clc1ccc(CN2CCC(CC2)C(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C20H23ClN2O/c21-19-8-6-17(7-9-19)15-23-12-10-18(11-13-23)20(24)22-14-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,22,24)
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12.9n/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)
BDBM50295421
PNG
(CHEMBL557297 | N,1-Dibenzylpiperidine-4-carboxamid...)
Show SMILES O=C(NCc1ccccc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H24N2O/c23-20(21-15-17-7-3-1-4-8-17)19-11-13-22(14-12-19)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,21,23)
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22.5n/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)
BDBM50380361
PNG
(CHEMBL2017958)
Show SMILES CN(CC1CCN(CC1)C(=O)c1ccccc1)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN2O/c1-23(15-17-7-9-20(22)10-8-17)16-18-11-13-24(14-12-18)21(25)19-5-3-2-4-6-19/h2-10,18H,11-16H2,1H3
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30.3n/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)
BDBM50295425
PNG
(3-[3-(N-Benzyl-N-methylamino)propyl]benzo[d]oxazol...)
Show SMILES CN(CCCn1c2ccccc2oc1=O)Cc1ccccc1
Show InChI InChI=1S/C18H20N2O2/c1-19(14-15-8-3-2-4-9-15)12-7-13-20-16-10-5-6-11-17(16)22-18(20)21/h2-6,8-11H,7,12-14H2,1H3
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223n/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)
BDBM50248959
PNG
(3-((1-(naphthalen-1-ylmethyl)piperidin-4-yl)methyl...)
Show SMILES O=c1oc2ccccc2n1CC1CCN(Cc2cccc3ccccc23)CC1
Show InChI InChI=1S/C24H24N2O2/c27-24-26(22-10-3-4-11-23(22)28-24)16-18-12-14-25(15-13-18)17-20-8-5-7-19-6-1-2-9-21(19)20/h1-11,18H,12-17H2
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1.02E+3n/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)
BDBM50295428
PNG
(3-[3-[N-(4-Chlorobenzyl)-N-methylamino]propyl]benz...)
Show SMILES CN(CCCn1c2ccccc2oc1=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C18H19ClN2O2/c1-20(13-14-7-9-15(19)10-8-14)11-4-12-21-16-5-2-3-6-17(16)23-18(21)22/h2-3,5-10H,4,11-13H2,1H3
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1.15E+3n/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)
BDBM50380362
PNG
(CHEMBL2017959)
Show SMILES CN(CC1CCN(CC1)C(=O)c1ccccc1)Cc1cccnc1
Show InChI InChI=1S/C20H25N3O/c1-22(16-18-6-5-11-21-14-18)15-17-9-12-23(13-10-17)20(24)19-7-3-2-4-8-19/h2-8,11,14,17H,9-10,12-13,15-16H2,1H3
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1.58E+3n/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