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Compile Data Set for Download or QSAR

Found 534 hits with Last Name = 'ravez' and Initial = 's'   
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
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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 0.5n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321276
PNG
(N-[3-(benzylmethylamino)propyl]-3,4-dichlorobenzam...)
Show SMILES CN(CCCNC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1
Show InChI InChI=1S/C18H20Cl2N2O/c1-22(13-14-6-3-2-4-7-14)11-5-10-21-18(23)15-8-9-16(19)17(20)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23)
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 1.10n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321285
PNG
(N-(2-(benzyl(methyl)amino)ethyl)-4-cyanobenzamide ...)
Show SMILES CN(CCNC(=O)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C18H19N3O/c1-21(14-16-5-3-2-4-6-16)12-11-20-18(22)17-9-7-15(13-19)8-10-17/h2-10H,11-12,14H2,1H3,(H,20,22)
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 1.20n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321262
PNG
(N-[3-(benzylmethylamino)propyl]-4-trifluoromethylb...)
Show SMILES CN(CCCNC(=O)c1ccc(cc1)C(F)(F)F)Cc1ccccc1
Show InChI InChI=1S/C19H21F3N2O/c1-24(14-15-6-3-2-4-7-15)13-5-12-23-18(25)16-8-10-17(11-9-16)19(20,21)22/h2-4,6-11H,5,12-14H2,1H3,(H,23,25)
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 1.40n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321261
PNG
(N-[3-(benzylmethylamino)propyl]-4-tertbutylbenzami...)
Show SMILES CN(CCCNC(=O)c1ccc(cc1)C(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C22H30N2O/c1-22(2,3)20-13-11-19(12-14-20)21(25)23-15-8-16-24(4)17-18-9-6-5-7-10-18/h5-7,9-14H,8,15-17H2,1-4H3,(H,23,25)
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 1.60n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321268
PNG
(N-[4-(benzylmethylamino)butyl]-4-chlorobenzamide |...)
Show SMILES CN(CCCCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
Show InChI InChI=1S/C19H23ClN2O/c1-22(15-16-7-3-2-4-8-16)14-6-5-13-21-19(23)17-9-11-18(20)12-10-17/h2-4,7-12H,5-6,13-15H2,1H3,(H,21,23)
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 1.70n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50394715
PNG
(CHEMBL2165804)
Show SMILES CC(C)n1cc(ccc1=O)-c1ncc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C18H17FN4O/c1-11(2)23-10-13(5-8-16(23)24)17-18(22-15(20)9-21-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3,(H2,20,22)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321281
PNG
(N-[3-(benzylmethylamino)propyl]-3-dimethylaminoben...)
Show SMILES CN(CCCNC(=O)c1cccc(c1)N(C)C)Cc1ccccc1
Show InChI InChI=1S/C20H27N3O/c1-22(2)19-12-7-11-18(15-19)20(24)21-13-8-14-23(3)16-17-9-5-4-6-10-17/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,21,24)
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 1.90n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321273
PNG
(N-[3-(benzylmethylamino)propyl]-4-bromobenzamide |...)
Show SMILES CN(CCCNC(=O)c1ccc(Br)cc1)Cc1ccccc1
Show InChI InChI=1S/C18H21BrN2O/c1-21(14-15-6-3-2-4-7-15)13-5-12-20-18(22)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14H2,1H3,(H,20,22)
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 2.10n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321278
PNG
(N-[3-(benzylmethylamino)propyl]-4-bromo-2-fluorobe...)
Show SMILES CN(CCCNC(=O)c1ccc(Br)cc1F)Cc1ccccc1
Show InChI InChI=1S/C18H20BrFN2O/c1-22(13-14-6-3-2-4-7-14)11-5-10-21-18(23)16-9-8-15(19)12-17(16)20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23)
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 2.90n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276859
PNG
(CHEMBL4174984)
Show SMILES CN(CCCNCc1ccc(Cl)cc1)Cc1ccccc1
Show InChI InChI=1S/C18H23ClN2/c1-21(15-17-6-3-2-4-7-17)13-5-12-20-14-16-8-10-18(19)11-9-16/h2-4,6-11,20H,5,12-15H2,1H3
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 2.90n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321267
PNG
(N-[3-(benzylmethylamino)propyl]-4-chlorobenzamide ...)
Show SMILES CN(CCCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
Show InChI InChI=1S/C18H21ClN2O/c1-21(14-15-6-3-2-4-7-15)13-5-12-20-18(22)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14H2,1H3,(H,20,22)
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 3.20n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321286
PNG
(N-(2-(benzyl(methyl)amino)ethyl)-4-nitrobenzamide ...)
Show SMILES CN(CCNC(=O)c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C17H19N3O3/c1-19(13-14-5-3-2-4-6-14)12-11-18-17(21)15-7-9-16(10-8-15)20(22)23/h2-10H,11-13H2,1H3,(H,18,21)
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 3.60n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276860
PNG
(CHEMBL4176123)
Show SMILES CN(CCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
Show InChI InChI=1S/C17H19ClN2O/c1-20(13-14-5-3-2-4-6-14)12-11-19-17(21)15-7-9-16(18)10-8-15/h2-10H,11-13H2,1H3,(H,19,21)
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 3.60n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321259
PNG
(N-[3-(benzylmethylamino)propyl]-4-propylbenzamide ...)
Show SMILES CCCc1ccc(cc1)C(=O)NCCCN(C)Cc1ccccc1
Show InChI InChI=1S/C21H28N2O/c1-3-8-18-11-13-20(14-12-18)21(24)22-15-7-16-23(2)17-19-9-5-4-6-10-19/h4-6,9-14H,3,7-8,15-17H2,1-2H3,(H,22,24)
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 3.70n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321272
PNG
(N-[3-(benzylmethylamino)propyl]-3-bromobenzamide |...)
Show SMILES CN(CCCNC(=O)c1cccc(Br)c1)Cc1ccccc1
Show InChI InChI=1S/C18H21BrN2O/c1-21(14-15-7-3-2-4-8-15)12-6-11-20-18(22)16-9-5-10-17(19)13-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,22)
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 3.90n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50382491
PNG
(CHEMBL2024114 | US10988455, Example 1(xlii))
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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 4n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321269
PNG
(N-[3-(N-methyl-2-phenylethylamino)propyl]-4-chloro...)
Show SMILES CN(CCCNC(=O)c1ccc(Cl)cc1)CCc1ccccc1
Show InChI InChI=1S/C19H23ClN2O/c1-22(15-12-16-6-3-2-4-7-16)14-5-13-21-19(23)17-8-10-18(20)11-9-17/h2-4,6-11H,5,12-15H2,1H3,(H,21,23)
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 4.30n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321283
PNG
(N-[3-(benzylmethylamino)propyl]-4-nitrobenzamide |...)
Show SMILES CN(CCCNC(=O)c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C18H21N3O3/c1-20(14-15-6-3-2-4-7-15)13-5-12-19-18(22)16-8-10-17(11-9-16)21(23)24/h2-4,6-11H,5,12-14H2,1H3,(H,19,22)
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 4.30n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276871
PNG
(CHEMBL4164330)
Show SMILES CN(CCCNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1
Show InChI InChI=1S/C17H21ClN2O2S/c1-20(14-15-6-3-2-4-7-15)13-5-12-19-23(21,22)17-10-8-16(18)9-11-17/h2-4,6-11,19H,5,12-14H2,1H3
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 5.80n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276861
PNG
(CHEMBL4173950)
Show SMILES CN(CCCC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1
Show InChI InChI=1S/C18H21ClN2O/c1-21(14-15-6-3-2-4-7-15)13-5-8-18(22)20-17-11-9-16(19)10-12-17/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,20,22)
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 6.5n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276863
PNG
(CHEMBL4166747)
Show SMILES CN(CCNC(=O)c1cccc(Cl)c1Cl)Cc1ccccc1
Show InChI InChI=1S/C17H18Cl2N2O/c1-21(12-13-6-3-2-4-7-13)11-10-20-17(22)14-8-5-9-15(18)16(14)19/h2-9H,10-12H2,1H3,(H,20,22)
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 6.5n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321260
PNG
(N-[3-(benzylmethylamino)propyl]-4-butylbenzamide |...)
Show SMILES CCCCc1ccc(cc1)C(=O)NCCCN(C)Cc1ccccc1
Show InChI InChI=1S/C22H30N2O/c1-3-4-9-19-12-14-21(15-13-19)22(25)23-16-8-17-24(2)18-20-10-6-5-7-11-20/h5-7,10-15H,3-4,8-9,16-18H2,1-2H3,(H,23,25)
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 7.30n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321274
PNG
(N-[3-(benzylmethylamino)propyl]-2,3-dichlorobenzam...)
Show SMILES CN(CCCNC(=O)c1cccc(Cl)c1Cl)Cc1ccccc1
Show InChI InChI=1S/C18H20Cl2N2O/c1-22(13-14-7-3-2-4-8-14)12-6-11-21-18(23)15-9-5-10-16(19)17(15)20/h2-5,7-10H,6,11-13H2,1H3,(H,21,23)
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 10n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321265
PNG
(N-[3-(benzylmethylamino)propyl]-3-chlorobenzamide ...)
Show SMILES CN(CCCNC(=O)c1cccc(Cl)c1)Cc1ccccc1
Show InChI InChI=1S/C18H21ClN2O/c1-21(14-15-7-3-2-4-8-15)12-6-11-20-18(22)16-9-5-10-17(19)13-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,22)
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 10n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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 12n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276858
PNG
(CHEMBL4161344)
Show SMILES Clc1ccc(cc1)C(=O)NCCCN1Cc2ccccc2C1
Show InChI InChI=1S/C18H19ClN2O/c19-17-8-6-14(7-9-17)18(22)20-10-3-11-21-12-15-4-1-2-5-16(15)13-21/h1-2,4-9H,3,10-13H2,(H,20,22)
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 19n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50590625
PNG
(CHEMBL5206530)
Show SMILES Nc1nc(-c2ccco2)c2cc(Br)ccc2n1
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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM321268
PNG
(N-[4-(benzylmethylamino)butyl]-4-chlorobenzamide |...)
Show SMILES CN(CCCCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
Show InChI InChI=1S/C19H23ClN2O/c1-22(15-16-7-3-2-4-8-16)14-6-5-13-21-19(23)17-9-11-18(20)12-10-17/h2-4,7-12H,5-6,13-15H2,1H3,(H,21,23)
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 20n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321263
PNG
(N-[3-(benzylmethylamino)propyl]-4-fluorobenzamide ...)
Show SMILES CN(CCCNC(=O)c1ccc(F)cc1)Cc1ccccc1
Show InChI InChI=1S/C18H21FN2O/c1-21(14-15-6-3-2-4-7-15)13-5-12-20-18(22)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14H2,1H3,(H,20,22)
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 20n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50590626
PNG
(CHEMBL5199840)
Show SMILES Cc1ccc2nc(N)nc(-c3ccco3)c2c1
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 22n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321277
PNG
(N-[3-(benzylmethylamino)propyl]-3,5-dichlorobenzam...)
Show SMILES CN(CCCNC(=O)c1cc(Cl)cc(Cl)c1)Cc1ccccc1
Show InChI InChI=1S/C18H20Cl2N2O/c1-22(13-14-6-3-2-4-7-14)9-5-8-21-18(23)15-10-16(19)12-17(20)11-15/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,21,23)
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 23n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321282
PNG
(N-[3-(benzylmethylamino)propyl]-4-cyanobenzamide |...)
Show SMILES CN(CCCNC(=O)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C19H21N3O/c1-22(15-17-6-3-2-4-7-17)13-5-12-21-19(23)18-10-8-16(14-20)9-11-18/h2-4,6-11H,5,12-13,15H2,1H3,(H,21,23)
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 24n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321280
PNG
(N-[3-(benzylmethylamino)propyl]-4-methoxybenzamide...)
Show SMILES COc1ccc(cc1)C(=O)NCCCN(C)Cc1ccccc1
Show InChI InChI=1S/C19H24N2O2/c1-21(15-16-7-4-3-5-8-16)14-6-13-20-19(22)17-9-11-18(23-2)12-10-17/h3-5,7-12H,6,13-15H2,1-2H3,(H,20,22)
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 37n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321279
PNG
(N-[3-(benzylmethylamino)propyl]-3-methoxybenzamide...)
Show SMILES COc1cccc(c1)C(=O)NCCCN(C)Cc1ccccc1
Show InChI InChI=1S/C19H24N2O2/c1-21(15-16-8-4-3-5-9-16)13-7-12-20-19(22)17-10-6-11-18(14-17)23-2/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,20,22)
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 40n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321271
PNG
(N-[3-(benzylmethylamino)propyl]-2-bromobenzamide |...)
Show SMILES CN(CCCNC(=O)c1ccccc1Br)Cc1ccccc1
Show InChI InChI=1S/C18H21BrN2O/c1-21(14-15-8-3-2-4-9-15)13-7-12-20-18(22)16-10-5-6-11-17(16)19/h2-6,8-11H,7,12-14H2,1H3,(H,20,22)
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 42n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM321264
PNG
(N-[3-(benzylmethylamino)propyl]-2-chlorobenzamide ...)
Show SMILES CN(CCCNC(=O)c1ccccc1Cl)Cc1ccccc1
Show InChI InChI=1S/C18H21ClN2O/c1-21(14-15-8-3-2-4-9-15)13-7-12-20-18(22)16-10-5-6-11-17(16)19/h2-6,8-11H,7,12-14H2,1H3,(H,20,22)
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 47n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM321277
PNG
(N-[3-(benzylmethylamino)propyl]-3,5-dichlorobenzam...)
Show SMILES CN(CCCNC(=O)c1cc(Cl)cc(Cl)c1)Cc1ccccc1
Show InChI InChI=1S/C18H20Cl2N2O/c1-22(13-14-6-3-2-4-7-14)9-5-8-21-18(23)15-10-16(19)12-17(20)11-15/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,21,23)
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 48n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM321260
PNG
(N-[3-(benzylmethylamino)propyl]-4-butylbenzamide |...)
Show SMILES CCCCc1ccc(cc1)C(=O)NCCCN(C)Cc1ccccc1
Show InChI InChI=1S/C22H30N2O/c1-3-4-9-19-12-14-21(15-13-19)22(25)23-16-8-17-24(2)18-20-10-6-5-7-11-20/h5-7,10-15H,3-4,8-9,16-18H2,1-2H3,(H,23,25)
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 49n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM321276
PNG
(N-[3-(benzylmethylamino)propyl]-3,4-dichlorobenzam...)
Show SMILES CN(CCCNC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1
Show InChI InChI=1S/C18H20Cl2N2O/c1-22(13-14-6-3-2-4-7-14)11-5-10-21-18(23)15-8-9-16(19)17(20)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,21,23)
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 59n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50590616
PNG
(CHEMBL5206491)
Show SMILES Nc1nc(-c2ccc(F)cc2)c2ccccc2n1
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 80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50590619
PNG
(CHEMBL5188677)
Show SMILES Nc1nc(-c2ccco2)c2ccccc2n1
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 89n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114620
BindingDB Entry DOI: 10.7270/Q2G44V8S
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM50276859
PNG
(CHEMBL4174984)
Show SMILES CN(CCCNCc1ccc(Cl)cc1)Cc1ccccc1
Show InChI InChI=1S/C18H23ClN2/c1-21(15-17-6-3-2-4-7-17)13-5-12-20-14-16-8-10-18(19)11-9-16/h2-4,6-11,20H,5,12-15H2,1H3
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 95n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM321262
PNG
(N-[3-(benzylmethylamino)propyl]-4-trifluoromethylb...)
Show SMILES CN(CCCNC(=O)c1ccc(cc1)C(F)(F)F)Cc1ccccc1
Show InChI InChI=1S/C19H21F3N2O/c1-24(14-15-6-3-2-4-7-15)13-5-12-23-18(25)16-8-10-17(11-9-16)19(20,21)22/h2-4,6-11H,5,12-14H2,1H3,(H,23,25)
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Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276864
PNG
(CHEMBL4171140)
Show SMILES Clc1ccc(cc1)C(=O)NCCCN1CCCC1
Show InChI InChI=1S/C14H19ClN2O/c15-13-6-4-12(5-7-13)14(18)16-8-3-11-17-9-1-2-10-17/h4-7H,1-3,8-11H2,(H,16,18)
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Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276878
PNG
(CHEMBL4164424)
Show SMILES CN(CCCNC(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C18H22N2O/c1-20(15-16-9-4-2-5-10-16)14-8-13-19-18(21)17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3,(H,19,21)
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Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM15613
PNG
(4-chloro-N-(2-morpholin-4-ylethyl)benzamide | 4-ch...)
Show SMILES Clc1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
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>100n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276877
PNG
(CHEMBL4169667)
Show SMILES CN1CCN(CCCNC(=O)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C15H22ClN3O/c1-18-9-11-19(12-10-18)8-2-7-17-15(20)13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3,(H,17,20)
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>100n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50276862
PNG
(CHEMBL1626386)
Show SMILES Clc1ccc(cc1)C(=O)NCCN1CCCC1
Show InChI InChI=1S/C13H17ClN2O/c14-12-5-3-11(4-6-12)13(17)15-7-10-16-8-1-2-9-16/h3-6H,1-2,7-10H2,(H,15,17)
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>100n/an/an/an/an/an/an/an/a



Universities of Lille

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting

Eur J Med Chem 138: 964-978 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.014
BindingDB Entry DOI: 10.7270/Q2GT5QQ7
More data for this
Ligand-Target Pair
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