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PubMed code 23094992

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))		BDBM50401861
PNG
(CHEMBL2204672)
Show SMILES CN1CCN(CCc2ccc(cc2)C(c2ccccc2)C23CC4CC(CC(C4)C2)C3)CC1 |TLB:13:20:23.22.27:25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,13:20:23:27.26.25|
Show InChI InChI=1S/C30H40N2/c1-31-13-15-32(16-14-31)12-11-23-7-9-28(10-8-23)29(27-5-3-2-4-6-27)30-20-24-17-25(21-30)19-26(18-24)22-30/h2-10,24-26,29H,11-22H2,1H3
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n/an/a 2.90n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane

J Med Chem 55: 10241-61 (2012)


Article DOI: 10.1021/jm3013008
BindingDB Entry DOI: 10.7270/Q2736S3Z
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50401862
PNG
(CHEMBL2204668)
Show SMILES CN1CCN(Cc2ccc(cc2)C(c2ccccc2)C23CC4CC(CC(C4)C2)C3)CC1 |TLB:12:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,12:19:22:26.25.24|
Show InChI InChI=1S/C29H38N2/c1-30-11-13-31(14-12-30)21-22-7-9-27(10-8-22)28(26-5-3-2-4-6-26)29-18-23-15-24(19-29)17-25(16-23)20-29/h2-10,23-25,28H,11-21H2,1H3
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n/an/a 5.20n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane

J Med Chem 55: 10241-61 (2012)


Article DOI: 10.1021/jm3013008
BindingDB Entry DOI: 10.7270/Q2736S3Z
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50401857
PNG
(CHEMBL2204679)
Show SMILES C(CN1CCCCC1)Cc1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:15:22:25.24.29:27,THB:15:22:25:29.28.27,23:24:27:31.22.30,23:22:25.24.29:27,30:22:25:29.28.27,30:28:25:31.23.22|
Show InChI InChI=1S/C31H41N/c1-3-9-28(10-4-1)30(31-21-25-18-26(22-31)20-27(19-25)23-31)29-13-11-24(12-14-29)8-7-17-32-15-5-2-6-16-32/h1,3-4,9-14,25-27,30H,2,5-8,15-23H2
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n/an/a 12.3n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane

J Med Chem 55: 10241-61 (2012)


Article DOI: 10.1021/jm3013008
BindingDB Entry DOI: 10.7270/Q2736S3Z
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50401859
PNG
(CHEMBL2204677)
Show SMILES C(CN1CCN(Cc2ccccc2)CC1)Cc1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:22:29:32.31.36:34,THB:22:29:32:36.35.34,37:29:32:36.35.34,37:35:32:38.30.29,30:31:34:38.29.37,30:29:32.31.36:34|
Show InChI InChI=1S/C37H46N2/c1-3-8-30(9-4-1)28-39-20-18-38(19-21-39)17-7-10-29-13-15-35(16-14-29)36(34-11-5-2-6-12-34)37-25-31-22-32(26-37)24-33(23-31)27-37/h1-6,8-9,11-16,31-33,36H,7,10,17-28H2
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n/an/a 36.1n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane

J Med Chem 55: 10241-61 (2012)


Article DOI: 10.1021/jm3013008
BindingDB Entry DOI: 10.7270/Q2736S3Z
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50401858
PNG
(CHEMBL2204678)
Show SMILES C(CN1CCNCC1)Cc1ccc(cc1)C(c1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:15:22:25.24.29:27,THB:15:22:25:29.28.27,23:24:27:31.22.30,23:22:25.24.29:27,30:22:25:29.28.27,30:28:25:31.23.22|
Show InChI InChI=1S/C30H40N2/c1-2-6-27(7-3-1)29(30-20-24-17-25(21-30)19-26(18-24)22-30)28-10-8-23(9-11-28)5-4-14-32-15-12-31-13-16-32/h1-3,6-11,24-26,29,31H,4-5,12-22H2
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n/an/a 42n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane

J Med Chem 55: 10241-61 (2012)


Article DOI: 10.1021/jm3013008
BindingDB Entry DOI: 10.7270/Q2736S3Z
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50401860
PNG
(CHEMBL2204675)
Show SMILES CN1CCN(CCCc2ccc(cc2)C(c2ccccc2)C23CC4CC(CC(C4)C2)C3)CC1 |TLB:14:21:24.23.28:26,THB:14:21:24:28.27.26,29:21:24:28.27.26,29:27:24:30.22.21,22:23:26:30.21.29,22:21:24.23.28:26|
Show InChI InChI=1S/C31H42N2/c1-32-14-16-33(17-15-32)13-5-6-24-9-11-29(12-10-24)30(28-7-3-2-4-8-28)31-21-25-18-26(22-31)20-27(19-25)23-31/h2-4,7-12,25-27,30H,5-6,13-23H2,1H3
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n/an/a 48.1n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in human Jurkat cell membrane

J Med Chem 55: 10241-61 (2012)


Article DOI: 10.1021/jm3013008
BindingDB Entry DOI: 10.7270/Q2736S3Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%