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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50045110   
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


(Cavia porcellus (Guinea pig))
BDBM50389025
PNG
(CHEMBL2064198)
Show SMILES C(N1CCC2(CC1)OCCc1sccc21)c1ccccc1
Show InChI InChI=1S/C18H21NOS/c1-2-4-15(5-3-1)14-19-10-8-18(9-11-19)16-7-13-21-17(16)6-12-20-18/h1-5,7,13H,6,8-12,14H2
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0.310n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50252946
PNG
(1-Benzyl-6-methoxy-6,7-dihydrospiro[piperidine-4,4...)
Show SMILES COC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C19H23NO2S/c1-21-18-13-17-16(7-12-23-17)19(22-18)8-10-20(11-9-19)14-15-5-3-2-4-6-15/h2-7,12,18H,8-11,13-14H2,1H3
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0.320n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50108664
PNG
(1'-benzylspiro[3,4-dihydro-1H-isochromene-1,4'-(he...)
Show SMILES C(N1CCC2(CC1)OCCc1ccccc21)c1ccccc1
Show InChI InChI=1S/C20H23NO/c1-2-6-17(7-3-1)16-21-13-11-20(12-14-21)19-9-5-4-8-18(19)10-15-22-20/h1-9H,10-16H2
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0.690n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50108653
PNG
(1'-benzyl-3-methoxyspiro[3,4-dihydro-1H-isochromen...)
Show SMILES COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50302094
PNG
(1'-butyl-3-methoxyspiro[isochroman-1,4'-piperidine...)
Show SMILES CCCCN1CCC2(CC1)OC(Cc1ccccc21)OC
Show InChI InChI=1S/C18H27NO2/c1-3-4-11-19-12-9-18(10-13-19)16-8-6-5-7-15(16)14-17(20-2)21-18/h5-8,17H,3-4,9-14H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50252762
PNG
(1-Butyl-6-methoxy-6,7-dihydrospiro[piperidine-4,4-...)
Show SMILES CCCCN1CCC2(CC1)OC(Cc1sccc21)OC
Show InChI InChI=1S/C16H25NO2S/c1-3-4-8-17-9-6-16(7-10-17)13-5-11-20-14(13)12-15(18-2)19-16/h5,11,15H,3-4,6-10,12H2,1-2H3
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4.30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045435
PNG
(CHEMBL3309614)
Show SMILES C(N1CCC2(CC1)OC=Cc1ccncc21)c1ccccc1 |c:9|
Show InChI InChI=1S/C19H20N2O/c1-2-4-16(5-3-1)15-21-11-8-19(9-12-21)18-14-20-10-6-17(18)7-13-22-19/h1-7,10,13-14H,8-9,11-12,15H2
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4.60n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
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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6.30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045429
PNG
(CHEMBL3309265)
Show SMILES COC1Cc2ccncc2C2(CCN(CC3CCCCC3)CC2)O1
Show InChI InChI=1S/C20H30N2O2/c1-23-19-13-17-7-10-21-14-18(17)20(24-19)8-11-22(12-9-20)15-16-5-3-2-4-6-16/h7,10,14,16,19H,2-6,8-9,11-13,15H2,1H3
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11n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50120477
PNG
(1'-benzylspiro[3,4-dihydro-1H-isochromene-1,4'-(he...)
Show SMILES N#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C22H24N2O/c23-13-10-20-16-19-8-4-5-9-21(19)22(25-20)11-14-24(15-12-22)17-18-6-2-1-3-7-18/h1-9,20H,10-12,14-17H2
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16n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045426
PNG
(CHEMBL3309615)
Show SMILES C(N1CCC2(CC1)OCCc1ccncc21)c1ccccc1
Show InChI InChI=1S/C19H22N2O/c1-2-4-16(5-3-1)15-21-11-8-19(9-12-21)18-14-20-10-6-17(18)7-13-22-19/h1-6,10,14H,7-9,11-13,15H2
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19n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045431
PNG
(CHEMBL3309610)
Show SMILES COC1Cc2ccncc2C2(CCN(CCC(C)C)CC2)O1
Show InChI InChI=1S/C18H28N2O2/c1-14(2)5-9-20-10-6-18(7-11-20)16-13-19-8-4-15(16)12-17(21-3)22-18/h4,8,13-14,17H,5-7,9-12H2,1-3H3
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23n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045428
PNG
(CHEMBL3309608)
Show SMILES COC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C20H24N2O2/c1-23-19-13-17-7-10-21-14-18(17)20(24-19)8-11-22(12-9-20)15-16-5-3-2-4-6-16/h2-7,10,14,19H,8-9,11-13,15H2,1H3
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44n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045432
PNG
(CHEMBL3309611)
Show SMILES COC1Cc2ccncc2C2(CCN(CCCc3ccccc3)CC2)O1
Show InChI InChI=1S/C22H28N2O2/c1-25-21-16-19-9-12-23-17-20(19)22(26-21)10-14-24(15-11-22)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9,12,17,21H,5,8,10-11,13-16H2,1H3
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44n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045427
PNG
(CHEMBL2064190)
Show SMILES N#CCC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C20H22N2OS/c21-10-6-17-14-19-18(7-13-24-19)20(23-17)8-11-22(12-9-20)15-16-4-2-1-3-5-16/h1-5,7,13,17H,6,8-9,11-12,14-15H2
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64n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50009307
PNG
(DITOLYLGUANIDINE | Di-o-tolylguanidine)
Show SMILES Cc1ccccc1NC(=N)Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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89n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045430
PNG
(CHEMBL3309609)
Show SMILES CCCCN1CCC2(CC1)OC(Cc1ccncc21)OC
Show InChI InChI=1S/C17H26N2O2/c1-3-4-9-19-10-6-17(7-11-19)15-13-18-8-5-14(15)12-16(20-2)21-17/h5,8,13,16H,3-4,6-7,9-12H2,1-2H3
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120n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045433
PNG
(CHEMBL3309612)
Show SMILES OC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C19H22N2O2/c22-18-12-16-6-9-20-13-17(16)19(23-18)7-10-21(11-8-19)14-15-4-2-1-3-5-15/h1-6,9,13,18,22H,7-8,10-12,14H2
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179n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50045434
PNG
(CHEMBL3309613)
Show SMILES N#CCC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C21H23N3O/c22-10-6-19-14-18-7-11-23-15-20(18)21(25-19)8-12-24(13-9-21)16-17-4-2-1-3-5-17/h1-5,7,11,15,19H,6,8-9,12-14,16H2
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Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes


Bioorg Med Chem 22: 4277-84 (2014)


Article DOI: 10.1016/j.bmc.2014.05.033
BindingDB Entry DOI: 10.7270/Q29C702R
More data for this
Ligand-Target Pair