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PubMed code 21229979

Compile data set for download or QSAR
Found 17 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


(Cavia porcellus (Guinea pig))		BDBM50145015
PNG
(1-Cyclohexyl-4-[3-((S)-5-methoxy-1,2,3,4-tetrahydr...)
Show SMILES COc1cccc2[C@H](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/t20-/m0/s1
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 0.130n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		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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 0.380n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50145012
PNG
(1-Cyclohexyl-4-[3-((R)-5-methoxy-1,2,3,4-tetrahydr...)
Show SMILES COc1cccc2[C@@H](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/t20-/m1/s1
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 0.630n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336564
PNG
((+)-(R)-1-Cyclohexyl-4-[2-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@@H](CCCc12)OCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H36N2O2/c1-26-22-11-5-10-21-20(22)9-6-12-23(21)27-18-17-24-13-15-25(16-14-24)19-7-3-2-4-8-19/h5,10-11,19,23H,2-4,6-9,12-18H2,1H3/t23-/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
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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 3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336565
PNG
((-)-(S)-1-Cyclohexyl-4-[2-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@H](CCCc12)OCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H36N2O2/c1-26-22-11-5-10-21-20(22)9-6-12-23(21)27-18-17-24-13-15-25(16-14-24)19-7-3-2-4-8-19/h5,10-11,19,23H,2-4,6-9,12-18H2,1H3/t23-/m0/s1
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 3.20n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336564
PNG
((+)-(R)-1-Cyclohexyl-4-[2-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@@H](CCCc12)OCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H36N2O2/c1-26-22-11-5-10-21-20(22)9-6-12-23(21)27-18-17-24-13-15-25(16-14-24)19-7-3-2-4-8-19/h5,10-11,19,23H,2-4,6-9,12-18H2,1H3/t23-/m1/s1
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 3.90n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336566
PNG
((+/-)-4-Cyclohexyl-1-[N-(5-methoxy-1,2,3,4-tetrahy...)
Show SMILES COc1cccc2C(CCCc12)N(C)CCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C24H39N3O/c1-25(23-12-6-11-22-21(23)10-7-13-24(22)28-2)14-15-26-16-18-27(19-17-26)20-8-4-3-5-9-20/h7,10,13,20,23H,3-6,8-9,11-12,14-19H2,1-2H3
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 4.20n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336567
PNG
(4-Cyclohexyl-1-[N-(5-methoxynaphthalen-1-yl)-2-ami...)
Show SMILES COc1cccc2c(NCCN3CCN(CC3)C3CCCCC3)cccc12
Show InChI InChI=1S/C23H33N3O/c1-27-23-12-6-9-20-21(23)10-5-11-22(20)24-13-14-25-15-17-26(18-16-25)19-7-3-2-4-8-19/h5-6,9-12,19,24H,2-4,7-8,13-18H2,1H3
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 5.40n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336569
PNG
((+/-)-1-Cyclohexyl-4-[3-(8-methoxy-3,4-dihydro-2H-...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCOc12
Show InChI InChI=1S/C23H36N2O2/c1-26-22-11-5-10-21-19(12-18-27-23(21)22)7-6-13-24-14-16-25(17-15-24)20-8-3-2-4-9-20/h5,10-11,19-20H,2-4,6-9,12-18H2,1H3
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 13n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336570
PNG
((+/-)-N-[(5-Methoxy-1,2,3,4-tetrahydronaphthalen)-...)
Show SMILES COc1cccc2C(CCCc12)NC(=O)CN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C23H35N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h6,9,12,18,21H,2-5,7-8,10-11,13-17H2,1H3,(H,24,27)
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 13n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336568
PNG
((+)-(R)-4-Cyclohexyl-1-[N-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@@H](CCCc12)NCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H37N3O/c1-27-23-12-6-9-20-21(23)10-5-11-22(20)24-13-14-25-15-17-26(18-16-25)19-7-3-2-4-8-19/h6,9,12,19,22,24H,2-5,7-8,10-11,13-18H2,1H3/t22-/m1/s1
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 14n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336571
PNG
((+)-(R)-N-[(5-Methoxy-1,2,3,4-tetrahydronaphthalen...)
Show SMILES COc1cccc2[C@@H](CCCc12)NC(=O)CN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H35N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h6,9,12,18,21H,2-5,7-8,10-11,13-17H2,1H3,(H,24,27)/t21-/m1/s1
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 20n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336573
PNG
((-)-(S)-4-Cyclohexyl-1-[N-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@H](CCCc12)NCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H37N3O/c1-27-23-12-6-9-20-21(23)10-5-11-22(20)24-13-14-25-15-17-26(18-16-25)19-7-3-2-4-8-19/h6,9,12,19,22,24H,2-5,7-8,10-11,13-18H2,1H3/t22-/m0/s1
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 23n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336568
PNG
((+)-(R)-4-Cyclohexyl-1-[N-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@@H](CCCc12)NCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H37N3O/c1-27-23-12-6-9-20-21(23)10-5-11-22(20)24-13-14-25-15-17-26(18-16-25)19-7-3-2-4-8-19/h6,9,12,19,22,24H,2-5,7-8,10-11,13-18H2,1H3/t22-/m1/s1
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 24n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336574
PNG
(CHEMBL1672041 | N-(5-Methoxynaphthalen-1-yl)-2-(4-...)
Show SMILES COc1cccc2c(NC(=O)CN3CCN(CC3)C3CCCCC3)cccc12
Show InChI InChI=1S/C23H31N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h5-6,9-12,18H,2-4,7-8,13-17H2,1H3,(H,24,27)
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 43n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50336572
PNG
((-)-(S)-N-[(5-Methoxy-1,2,3,4-tetrahydronaphthalen...)
Show SMILES COc1cccc2[C@H](CCCc12)NC(=O)CN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H35N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h6,9,12,18,21H,2-5,7-8,10-11,13-17H2,1H3,(H,24,27)/t21-/m0/s1
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 95n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum

J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%