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Compile Data Set for Download or QSAR

Found 531 hits with Last Name = 'carato' and Initial = 'p'   
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
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50290513
PNG
(1-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCc2ccc3N(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)C(=O)OCc3c2)CC1
Show InChI InChI=1S/C37H45FN4O4/c1-45-35-8-3-2-7-34(35)41-23-20-39(21-24-41)17-5-4-6-28-9-14-33-31(26-28)27-46-37(44)42(33)25-22-40-18-15-30(16-19-40)36(43)29-10-12-32(38)13-11-29/h2-3,7-14,26,30H,4-6,15-25,27H2,1H3
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0.0600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against D2 receptor in rat striatum using [3H]-Raclopride


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50290515
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCc2ccc3n(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)c(=O)oc3c2)CC1
Show InChI InChI=1S/C36H43FN4O4/c1-44-33-8-3-2-7-31(33)40-23-20-38(21-24-40)17-5-4-6-27-9-14-32-34(26-27)45-36(43)41(32)25-22-39-18-15-29(16-19-39)35(42)28-10-12-30(37)13-11-28/h2-3,7-14,26,29H,4-6,15-25H2,1H3
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against D2 receptor in rat striatum using [3H]-Raclopride


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50072415
PNG
(CHEMBL3409378)
Show SMILES CN(CCCn1c2ccc(Br)cc2sc1=O)Cc1ccccc1
Show InChI InChI=1S/C18H19BrN2OS/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-9-8-15(19)12-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis


Eur J Med Chem 92: 575-82 (2015)


Article DOI: 10.1016/j.ejmech.2014.01.013
BindingDB Entry DOI: 10.7270/Q2ZC84JZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50290508
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c3ccc(CCCCN4CCOCC4)cc3sc2=O)CC1
Show InChI InChI=1S/C29H36FN3O3S/c30-25-7-5-23(6-8-25)28(34)24-10-13-32(14-11-24)15-16-33-26-9-4-22(21-27(26)37-29(33)35)3-1-2-12-31-17-19-36-20-18-31/h4-9,21,24H,1-3,10-20H2
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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]-ketanserin


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50536919
PNG
(CHEMBL4550236)
Show SMILES CCS(=O)(=O)Nc1ccc2n(CC3CCC(F)(F)CC3)c(nc2c1)C(C)(C)C
Show InChI InChI=1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3
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0.870n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor


Eur J Med Chem 165: 347-362 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.008
BindingDB Entry DOI: 10.7270/Q2B85CPW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50072411
PNG
(CHEMBL3409374)
Show SMILES CN(CCCn1c2ccc(Br)cc2oc1=O)Cc1ccccc1
Show InChI InChI=1S/C18H19BrN2O2/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-9-8-15(19)12-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis


Eur J Med Chem 92: 575-82 (2015)


Article DOI: 10.1016/j.ejmech.2014.01.013
BindingDB Entry DOI: 10.7270/Q2ZC84JZ
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50290510
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCc2ccc3n(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)c(=O)sc3c2)CC1
Show InChI InChI=1S/C34H39FN4O3S/c1-42-31-5-3-2-4-29(31)38-21-18-37(19-22-38)15-12-25-6-11-30-32(24-25)43-34(41)39(30)23-20-36-16-13-27(14-17-36)33(40)26-7-9-28(35)10-8-26/h2-11,24,27H,12-23H2,1H3
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-1 adrenergic receptor in rat cortex using [3H]prazosin


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
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



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
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))
BDBM50072410
PNG
(CHEMBL3409373)
Show SMILES CN(CCCn1c2cc(Br)ccc2oc1=O)Cc1ccccc1
Show InChI InChI=1S/C18H19BrN2O2/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-12-15(19)8-9-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis


Eur J Med Chem 92: 575-82 (2015)


Article DOI: 10.1016/j.ejmech.2014.01.013
BindingDB Entry DOI: 10.7270/Q2ZC84JZ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50290511
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCc2ccc3n(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)c(=O)sc3c2)CC1
Show InChI InChI=1S/C36H43FN4O3S/c1-44-33-8-3-2-7-31(33)40-23-20-38(21-24-40)17-5-4-6-27-9-14-32-34(26-27)45-36(43)41(32)25-22-39-18-15-29(16-19-39)35(42)28-10-12-30(37)13-11-28/h2-3,7-14,26,29H,4-6,15-25H2,1H3
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against D2 receptor in rat striatum using [3H]-Raclopride


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
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



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
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))
BDBM321275
PNG
(N-[3-(benzylmethylamino)propyl]-2,4-dichlorobenzam...)
Show SMILES CN(CCCNC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1
Show InChI InChI=1S/C18H20Cl2N2O/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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1.30n/an/an/an/an/an/an/an/a



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50290509
PNG
(1-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidi...)
Show SMILES [#6]-[#8]-c1ccccc1-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#6]-c2ccc3-[#7](-[#6]-[#6]-[#7]-4-[#6]-[#6]\[#6](-[#6]-[#6]-4)=[#6](\c4ccc(F)cc4)-c4ccc(F)cc4)-[#6](=O)-[#8]-[#6]-c3c2)-[#6]-[#6]-1
Show InChI InChI=1S/C43H48F2N4O3/c1-51-41-8-3-2-7-40(41)48-27-24-46(25-28-48)21-5-4-6-32-9-18-39-36(30-32)31-52-43(50)49(39)29-26-47-22-19-35(20-23-47)42(33-10-14-37(44)15-11-33)34-12-16-38(45)17-13-34/h2-3,7-18,30H,4-6,19-29,31H2,1H3
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against D2 receptor in rat striatum using [3H]-Raclopride


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
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



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis


Eur J Med Chem 165: 347-362 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.008
BindingDB Entry DOI: 10.7270/Q2B85CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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US Patent
1.60n/an/an/an/an/an/an/an/a



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
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
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
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cell membranes incubated for 60 mins by radioligand binding assay


Eur J Med Chem 92: 807-17 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.052
BindingDB Entry DOI: 10.7270/Q2SN0BPD
More data for this
Ligand-Target Pair
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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US Patent
1.70n/an/an/an/an/an/an/an/a



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
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))
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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US Patent
1.90n/an/an/an/an/an/an/an/a



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50290505
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCc2ccc3n(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)c(=O)sc3c2)CC1
Show InChI InChI=1S/C35H41FN4O3S/c1-43-32-7-3-2-6-30(32)39-22-19-37(20-23-39)16-4-5-26-8-13-31-33(25-26)44-35(42)40(31)24-21-38-17-14-28(15-18-38)34(41)27-9-11-29(36)12-10-27/h2-3,6-13,25,28H,4-5,14-24H2,1H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against D2 receptor in rat striatum using [3H]-Raclopride


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50038376
PNG
(CHEMBL3360556)
Show SMILES CN(CCCN1CCc2oc3ccccc3c2C1)Cc1ccccc1
Show InChI InChI=1S/C22H26N2O/c1-23(16-18-8-3-2-4-9-18)13-7-14-24-15-12-22-20(17-24)19-10-5-6-11-21(19)25-22/h2-6,8-11H,7,12-17H2,1H3
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2n/an/an/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting


Eur J Med Chem 89: 198-206 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.053
BindingDB Entry DOI: 10.7270/Q2XW4MFR
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50290513
PNG
(1-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCc2ccc3N(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)C(=O)OCc3c2)CC1
Show InChI InChI=1S/C37H45FN4O4/c1-45-35-8-3-2-7-34(35)41-23-20-39(21-24-41)17-5-4-6-28-9-14-33-31(26-28)27-46-37(44)42(33)25-22-40-18-15-30(16-19-40)36(43)29-10-12-32(38)13-11-29/h2-3,7-14,26,30H,4-6,15-25,27H2,1H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-1 adrenergic receptor in rat cortex using [3H]prazosin


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50290515
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCc2ccc3n(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)c(=O)oc3c2)CC1
Show InChI InChI=1S/C36H43FN4O4/c1-44-33-8-3-2-7-31(33)40-23-20-38(21-24-40)17-5-4-6-27-9-14-32-34(26-27)45-36(43)41(32)25-22-39-18-15-29(16-19-39)35(42)28-10-12-30(37)13-11-28/h2-3,7-14,26,29H,4-6,15-25H2,1H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50290511
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCc2ccc3n(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)c(=O)sc3c2)CC1
Show InChI InChI=1S/C36H43FN4O3S/c1-44-33-8-3-2-7-31(33)40-23-20-38(21-24-40)17-5-4-6-27-9-14-32-34(26-27)45-36(43)41(32)25-22-39-18-15-29(16-19-39)35(42)28-10-12-30(37)13-11-28/h2-3,7-14,26,29H,4-6,15-25H2,1H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]-ketanserin


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50290505
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCc2ccc3n(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)c(=O)sc3c2)CC1
Show InChI InChI=1S/C35H41FN4O3S/c1-43-32-7-3-2-6-30(32)39-22-19-37(20-23-39)16-4-5-26-8-13-31-33(25-26)44-35(42)40(31)24-21-38-17-14-28(15-18-38)34(41)27-9-11-29(36)12-10-27/h2-3,6-13,25,28H,4-5,14-24H2,1H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 2A receptor in rat cortex using [3H]-ketanserin


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
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))
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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US Patent
2.10n/an/an/an/an/an/an/an/a



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50072418
PNG
(CHEMBL3409381)
Show SMILES CN(CCCN1C(=O)CSc2ccc(Br)cc12)Cc1ccccc1
Show InChI InChI=1S/C19H21BrN2OS/c1-21(13-15-6-3-2-4-7-15)10-5-11-22-17-12-16(20)8-9-18(17)24-14-19(22)23/h2-4,6-9,12H,5,10-11,13-14H2,1H3
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2.20n/an/an/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis


Eur J Med Chem 92: 575-82 (2015)


Article DOI: 10.1016/j.ejmech.2014.01.013
BindingDB Entry DOI: 10.7270/Q2ZC84JZ
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
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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2.20n/an/an/an/an/an/an/an/a



University of Liège

Curated by ChEMBL


Assay Description
In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes


J Med Chem 45: 5136-49 (2002)


BindingDB Entry DOI: 10.7270/Q2571BC1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50038366
PNG
(CHEMBL3360564)
Show SMILES CN(CCCN1CCc2oc3ccccc3c2C1)CCc1ccccc1
Show InChI InChI=1S/C23H28N2O/c1-24(16-12-19-8-3-2-4-9-19)14-7-15-25-17-13-23-21(18-25)20-10-5-6-11-22(20)26-23/h2-6,8-11H,7,12-18H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting


Eur J Med Chem 89: 198-206 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.053
BindingDB Entry DOI: 10.7270/Q2XW4MFR
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))
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



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50290505
PNG
(3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCc2ccc3n(CCN4CCC(CC4)C(=O)c4ccc(F)cc4)c(=O)sc3c2)CC1
Show InChI InChI=1S/C35H41FN4O3S/c1-43-32-7-3-2-6-30(32)39-22-19-37(20-23-39)16-4-5-26-8-13-31-33(25-26)44-35(42)40(31)24-21-38-17-14-28(15-18-38)34(41)27-9-11-29(36)12-10-27/h2-3,6-13,25,28H,4-5,14-24H2,1H3
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50290514
PNG
(3-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidi...)
Show SMILES [#6]-[#8]-c1ccccc1-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#6]-c2ccc3n(-[#6]-[#6]-[#7]-4-[#6]-[#6]\[#6](-[#6]-[#6]-4)=[#6](\c4ccc(F)cc4)-c4ccc(F)cc4)c(=O)oc3c2)-[#6]-[#6]-1
Show InChI InChI=1S/C42H46F2N4O3/c1-50-39-8-3-2-7-37(39)47-27-24-45(25-28-47)21-5-4-6-31-9-18-38-40(30-31)51-42(49)48(38)29-26-46-22-19-34(20-23-46)41(32-10-14-35(43)15-11-32)33-12-16-36(44)17-13-33/h2-3,7-18,30H,4-6,19-29H2,1H3
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against D2 receptor in rat striatum using [3H]-Raclopride


Bioorg Med Chem Lett 7: 2579-2584 (1997)


Article DOI: 10.1016/S0960-894X(97)10023-3
BindingDB Entry DOI: 10.7270/Q2QN66SR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50072414
PNG
(CHEMBL3409377)
Show SMILES CN(CCCn1c2cc(Br)ccc2sc1=O)Cc1ccccc1
Show InChI InChI=1S/C18H19BrN2OS/c1-20(13-14-6-3-2-4-7-14)10-5-11-21-16-12-15(19)8-9-17(16)23-18(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
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3.10n/an/an/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis


Eur J Med Chem 92: 575-82 (2015)


Article DOI: 10.1016/j.ejmech.2014.01.013
BindingDB Entry DOI: 10.7270/Q2ZC84JZ
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



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
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))
BDBM321266
PNG
(N-[3-(2-(N-methylbenzyl)amino)ethyl]-4-chlorobenza...)
Show SMILES CNc1ccccc1CNCCCNC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H22ClN3O/c1-20-17-6-3-2-5-15(17)13-21-11-4-12-22-18(23)14-7-9-16(19)10-8-14/h2-3,5-10,20-21H,4,11-13H2,1H3,(H,22,23)
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3.60n/an/an/an/an/an/an/an/a



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
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))
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



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
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))
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



UNIVERSITE DE LILLE 2 DROIT ET SANTE; CENTRE HOSPITALIER REGIONAL ET UNIVERSITAIRE DE LILLE (CHRU)

US Patent


Assay Description
The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapat...


US Patent US10179761 (2019)


BindingDB Entry DOI: 10.7270/Q2NV9MBG
More data for this
Ligand-Target Pair
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