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PubMed code 24140950

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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))		BDBM50443228
PNG
(CHEMBL3086334)
Show SMILES COc1ccc(CN2CC3CCCC2CN3Cc2ccccc2)cc1 |TLB:6:7:15.14:10.11.12,THB:16:15:8.7:10.11.12|
Show InChI InChI=1S/C22H28N2O/c1-25-22-12-10-19(11-13-22)15-24-17-20-8-5-9-21(24)16-23(20)14-18-6-3-2-4-7-18/h2-4,6-7,10-13,20-21H,5,8-9,14-17H2,1H3
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 0.910n/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
Binding affinity to sigma 1 receptor (unknown origin)

Eur J Med Chem 70: 78-87 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.021
BindingDB Entry DOI: 10.7270/Q23N24T8
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 after 120 mins by scintillation counting

Eur J Med Chem 70: 78-87 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.021
BindingDB Entry DOI: 10.7270/Q23N24T8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50443229
PNG
(CHEMBL3086333)
Show SMILES COc1ccc(C)cc1NC(=O)OC1CC23CC(CC2(C1)CCCC3)NCc1ccccc1 |(10.28,-21.74,;11.61,-20.98,;11.61,-19.44,;10.28,-18.67,;10.28,-17.12,;11.61,-16.35,;11.6,-14.81,;12.94,-17.12,;12.95,-18.67,;14.28,-19.43,;15.62,-18.66,;15.61,-17.12,;16.95,-19.43,;18.28,-18.66,;19.75,-17.82,;21.23,-18.67,;22.67,-17.81,;23.62,-18.82,;22.26,-18.63,;20.5,-20.2,;19.63,-19.01,;22.15,-21.35,;22.53,-22.67,;23.26,-21.13,;21.66,-20.06,;24.95,-19.59,;26.28,-18.82,;27.62,-19.59,;27.61,-21.13,;28.95,-21.9,;30.28,-21.13,;30.28,-19.58,;28.94,-18.82,)|
Show InChI InChI=1S/C28H36N2O3/c1-20-10-11-25(32-2)24(14-20)30-26(31)33-23-17-27-12-6-7-13-28(27,18-23)16-22(15-27)29-19-21-8-4-3-5-9-21/h3-5,8-11,14,22-23,29H,6-7,12-13,15-19H2,1-2H3,(H,30,31)
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 77n/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 after 120 mins by scintillation counting

Eur J Med Chem 70: 78-87 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.021
BindingDB Entry DOI: 10.7270/Q23N24T8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50443229
PNG
(CHEMBL3086333)
Show SMILES COc1ccc(C)cc1NC(=O)OC1CC23CC(CC2(C1)CCCC3)NCc1ccccc1 |(10.28,-21.74,;11.61,-20.98,;11.61,-19.44,;10.28,-18.67,;10.28,-17.12,;11.61,-16.35,;11.6,-14.81,;12.94,-17.12,;12.95,-18.67,;14.28,-19.43,;15.62,-18.66,;15.61,-17.12,;16.95,-19.43,;18.28,-18.66,;19.75,-17.82,;21.23,-18.67,;22.67,-17.81,;23.62,-18.82,;22.26,-18.63,;20.5,-20.2,;19.63,-19.01,;22.15,-21.35,;22.53,-22.67,;23.26,-21.13,;21.66,-20.06,;24.95,-19.59,;26.28,-18.82,;27.62,-19.59,;27.61,-21.13,;28.95,-21.9,;30.28,-21.13,;30.28,-19.58,;28.94,-18.82,)|
Show InChI InChI=1S/C28H36N2O3/c1-20-10-11-25(32-2)24(14-20)30-26(31)33-23-17-27-12-6-7-13-28(27,18-23)16-22(15-27)29-19-21-8-4-3-5-9-21/h3-5,8-11,14,22-23,29H,6-7,12-13,15-19H2,1-2H3,(H,30,31)
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 77n/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 after 120 mins by scintillation counting

Eur J Med Chem 70: 78-87 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.021
BindingDB Entry DOI: 10.7270/Q23N24T8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11|
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 after 120 mins by scintillation counting

Eur J Med Chem 70: 78-87 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.021
BindingDB Entry DOI: 10.7270/Q23N24T8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50443229
PNG
(CHEMBL3086333)
Show SMILES COc1ccc(C)cc1NC(=O)OC1CC23CC(CC2(C1)CCCC3)NCc1ccccc1 |(10.28,-21.74,;11.61,-20.98,;11.61,-19.44,;10.28,-18.67,;10.28,-17.12,;11.61,-16.35,;11.6,-14.81,;12.94,-17.12,;12.95,-18.67,;14.28,-19.43,;15.62,-18.66,;15.61,-17.12,;16.95,-19.43,;18.28,-18.66,;19.75,-17.82,;21.23,-18.67,;22.67,-17.81,;23.62,-18.82,;22.26,-18.63,;20.5,-20.2,;19.63,-19.01,;22.15,-21.35,;22.53,-22.67,;23.26,-21.13,;21.66,-20.06,;24.95,-19.59,;26.28,-18.82,;27.62,-19.59,;27.61,-21.13,;28.95,-21.9,;30.28,-21.13,;30.28,-19.58,;28.94,-18.82,)|
Show InChI InChI=1S/C28H36N2O3/c1-20-10-11-25(32-2)24(14-20)30-26(31)33-23-17-27-12-6-7-13-28(27,18-23)16-22(15-27)29-19-21-8-4-3-5-9-21/h3-5,8-11,14,22-23,29H,6-7,12-13,15-19H2,1-2H3,(H,30,31)
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 580n/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 after 120 mins by scintillation counting

Eur J Med Chem 70: 78-87 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.021
BindingDB Entry DOI: 10.7270/Q23N24T8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%