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Compile Data Set for Download or QSAR

Found 681 hits with Last Name = 'poupaert' and Initial = 'jh'   
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


(RAT)
BDBM50374600
PNG
(CHEMBL272899)
Show SMILES CCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
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0.120n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50374600
PNG
(CHEMBL272899)
Show SMILES CCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
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0.560n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor in guinea pig brain membranes


Bioorg Med Chem Lett 23: 5011-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.032
BindingDB Entry DOI: 10.7270/Q2TQ62ZZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50063800
PNG
(3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazo...)
Show SMILES CCCc1ccc2n(CCN3CCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C17H24N2OS/c1-2-6-14-7-8-15-16(13-14)21-17(20)19(15)12-11-18-9-4-3-5-10-18/h7-8,13H,2-6,9-12H2,1H3
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0.600n/an/an/an/an/an/an/an/a



University of Louvain

Curated by ChEMBL


Assay Description
The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand


J Med Chem 41: 1138-45 (1998)


Article DOI: 10.1021/jm970682+
BindingDB Entry DOI: 10.7270/Q29S1Q5N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM93151
PNG
(3-(1-piperidinoethyl)-6-propylbenzothiazoline-2-on...)
Show SMILES CCC(=C)c1ccc2n(CCN3CCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H24N2OS/c1-3-14(2)15-7-8-16-17(13-15)22-18(21)20(16)12-11-19-9-5-4-6-10-19/h7-8,13H,2-6,9-12H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Universite de Lille



Assay Description
Binding assay using sigma receptors.


Medicinal Chemistry Research 14: 158-168 (2005)


BindingDB Entry DOI: 10.7270/Q2S75DZK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50080105
PNG
((3-(1,1-Dimethyl-heptyl)-9-hydroxymethyl-6,6-dimet...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H40O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h14-15,17,19-20,26-27H,6-13,16H2,1-5H3/t17?,19-,20-/m1/s1
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0.820n/an/an/an/an/an/an/an/a



Universit£ Catholiqu£ de Louvain

Curated by ChEMBL


Assay Description
Ability to displace [3H]-SR- 141716A binding to human CB1 receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 9: 2233-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00353-4
BindingDB Entry DOI: 10.7270/Q2TB17D5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM93155
PNG
(6-(but-1-en-2-yl)-3-[3-(piperidin-1-yl)propyl]-2,3...)
Show SMILES CCC(=C)c1ccc2n(CCCN3CCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C19H26N2OS/c1-3-15(2)16-8-9-17-18(14-16)23-19(22)21(17)13-7-12-20-10-5-4-6-11-20/h8-9,14H,2-7,10-13H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Universite de Lille



Assay Description
Binding assay using sigma receptors.


Medicinal Chemistry Research 14: 158-168 (2005)


BindingDB Entry DOI: 10.7270/Q2S75DZK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.23n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum


J Med Chem 49: 872-82 (2006)


Article DOI: 10.1021/jm050484f
BindingDB Entry DOI: 10.7270/Q28916NK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.28n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM93157
PNG
(3-{2-[(3aR,6aS)-3a,6a-dimethyl-octahydrocyclopenta...)
Show SMILES CCCc1ccc2n(CCN3C[C@@]4(C)CCC[C@@]4(C)C3)c(=O)sc2c1
Show InChI InChI=1/C21H30N2OS/c1-4-6-16-7-8-17-18(13-16)25-19(24)23(17)12-11-22-14-20(2)9-5-10-21(20,3)15-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3/t20-,21+
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1.40n/an/an/an/an/an/an/an/a



Universite de Lille



Assay Description
Binding assay using sigma receptors.


Medicinal Chemistry Research 14: 158-168 (2005)


BindingDB Entry DOI: 10.7270/Q2S75DZK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1/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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1.48n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111628
PNG
(6-{4-[4-(3,4-Dichloro-benzyl)-piperazin-1-yl]-buty...)
Show SMILES Cn1c2ccc(CCCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2sc1=O
Show InChI InChI=1S/C23H27Cl2N3OS/c1-26-21-8-6-17(15-22(21)30-23(26)29)4-2-3-9-27-10-12-28(13-11-27)16-18-5-7-19(24)20(25)14-18/h5-8,14-15H,2-4,9-13,16H2,1H3
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2n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity for Sigma opioid receptor by displacement of [3H]-DTG


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111626
PNG
(3-Methyl-6-[2-(4-phenyl-piperidin-1-yl)-ethyl]-3H-...)
Show SMILES Cn1c2ccc(CCN3CCC(CC3)c3ccccc3)cc2sc1=O
Show InChI InChI=1S/C21H24N2OS/c1-22-19-8-7-16(15-20(19)25-21(22)24)9-12-23-13-10-18(11-14-23)17-5-3-2-4-6-17/h2-8,15,18H,9-14H2,1H3
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2n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111625
PNG
(6-[4-(4-Benzyl-piperazin-1-yl)-butyl]-3-methyl-3H-...)
Show SMILES Cn1c2ccc(CCCCN3CCN(Cc4ccccc4)CC3)cc2sc1=O
Show InChI InChI=1S/C23H29N3OS/c1-24-21-11-10-19(17-22(21)28-23(24)27)7-5-6-12-25-13-15-26(16-14-25)18-20-8-3-2-4-9-20/h2-4,8-11,17H,5-7,12-16,18H2,1H3
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2n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cortex 5-HT3 receptor


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50353848
PNG
(CHEMBL1831159)
Show SMILES CC(=O)c1ccc2n(CCCCN3CCN(CC3)c3ccc(F)cc3)ccc2c1
Show InChI InChI=1S/C24H28FN3O/c1-19(29)20-4-9-24-21(18-20)10-13-28(24)12-3-2-11-26-14-16-27(17-15-26)23-7-5-22(25)6-8-23/h4-10,13,18H,2-3,11-12,14-17H2,1H3
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2.13n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins


Eur J Med Chem 46: 5154-61 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.031
BindingDB Entry DOI: 10.7270/Q2PV6KRM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM93152
PNG
(3-(1-piperidinopropyl)-6-propanoylbenzothiazolin-2...)
Show SMILES CCC(=O)c1ccc2n(CCCN3CCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H24N2O2S/c1-2-16(21)14-7-8-15-17(13-14)23-18(22)20(15)12-6-11-19-9-4-3-5-10-19/h7-8,13H,2-6,9-12H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Universite de Lille



Assay Description
Binding assay using sigma receptors.


Medicinal Chemistry Research 14: 158-168 (2005)


BindingDB Entry DOI: 10.7270/Q2S75DZK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/s2
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2.75n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum


J Med Chem 49: 872-82 (2006)


Article DOI: 10.1021/jm050484f
BindingDB Entry DOI: 10.7270/Q28916NK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM93156
PNG
(6-(but-1-en-2-yl)-3-[4-(piperidin-1-yl)butyl]-2,3-...)
Show SMILES CCC(=C)c1ccc2n(CCCCN3CCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C20H28N2OS/c1-3-16(2)17-9-10-18-19(15-17)24-20(23)22(18)14-8-7-13-21-11-5-4-6-12-21/h9-10,15H,2-8,11-14H2,1H3
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2.90n/an/an/an/an/an/an/an/a



Universite de Lille



Assay Description
Binding assay using sigma receptors.


Medicinal Chemistry Research 14: 158-168 (2005)


BindingDB Entry DOI: 10.7270/Q2S75DZK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111632
PNG
(3-Methyl-6-[4-(4-phenyl-piperidin-1-yl)-butyl]-3H-...)
Show SMILES Cn1c2ccc(CCCCN3CCC(CC3)c3ccccc3)cc2sc1=O
Show InChI InChI=1S/C23H28N2OS/c1-24-21-11-10-18(17-22(21)27-23(24)26)7-5-6-14-25-15-12-20(13-16-25)19-8-3-2-4-9-19/h2-4,8-11,17,20H,5-7,12-16H2,1H3
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3n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity for Sigma opioid receptor by displacement of [3H]-DTG


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50111631
PNG
(6-[2-(4-Benzyl-piperidin-1-yl)-ethyl]-3-methyl-3H-...)
Show SMILES Cn1c2ccc(CCN3CCC(Cc4ccccc4)CC3)cc2sc1=O
Show InChI InChI=1S/C22H26N2OS/c1-23-20-8-7-18(16-21(20)26-22(23)25)9-12-24-13-10-19(11-14-24)15-17-5-3-2-4-6-17/h2-8,16,19H,9-15H2,1H3
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3n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111627
PNG
(6-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-3-methyl-3H-...)
Show SMILES Cn1c2ccc(CCN3CCN(Cc4ccccc4)CC3)cc2sc1=O
Show InChI InChI=1S/C21H25N3OS/c1-22-19-8-7-17(15-20(19)26-21(22)25)9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3
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3n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity for Sigma opioid receptor by displacement of [3H]-DTG


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50353845
PNG
(CHEMBL1830149 | US9604926, Compound CM-341 | US972...)
Show SMILES C(CCn1ccc2ccccc12)CN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C22H33N3/c1-2-9-21(10-3-1)24-18-16-23(17-19-24)13-6-7-14-25-15-12-20-8-4-5-11-22(20)25/h4-5,8,11-12,15,21H,1-3,6-7,9-10,13-14,16-19H2
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3.28n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins


Eur J Med Chem 46: 5154-61 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.031
BindingDB Entry DOI: 10.7270/Q2PV6KRM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
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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3.35n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins


Eur J Med Chem 46: 5154-61 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.031
BindingDB Entry DOI: 10.7270/Q2PV6KRM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
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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3.35n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374601
PNG
(CHEMBL408003 | US9604926, Compound CM-135 | US9724...)
Show SMILES C(CCN1CCN(CC1)C1CCCCC1)CSc1nc2ccccc2o1
Show InChI InChI=1S/C21H31N3OS/c1-2-8-18(9-3-1)24-15-13-23(14-16-24)12-6-7-17-26-21-22-19-10-4-5-11-20(19)25-21/h4-5,10-11,18H,1-3,6-9,12-17H2
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3.37n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM93154
PNG
(3-(2-cyclohexylethyl)-6-(pent-1-en-2-yl)-2,3-dihyd...)
Show SMILES CCCC(=C)c1ccc2n(CCN3CCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C19H26N2OS/c1-3-7-15(2)16-8-9-17-18(14-16)23-19(22)21(17)13-12-20-10-5-4-6-11-20/h8-9,14H,2-7,10-13H2,1H3
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3.70n/an/an/an/an/an/an/an/a



Universite de Lille



Assay Description
Binding assay using sigma receptors.


Medicinal Chemistry Research 14: 158-168 (2005)


BindingDB Entry DOI: 10.7270/Q2S75DZK
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50111631
PNG
(6-[2-(4-Benzyl-piperidin-1-yl)-ethyl]-3-methyl-3H-...)
Show SMILES Cn1c2ccc(CCN3CCC(Cc4ccccc4)CC3)cc2sc1=O
Show InChI InChI=1S/C22H26N2OS/c1-23-20-8-7-18(16-21(20)26-22(23)25)9-12-24-13-10-19(11-14-24)15-17-5-3-2-4-6-17/h2-8,16,19H,9-15H2,1H3
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4n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
Displacement of [3H]-prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50111626
PNG
(3-Methyl-6-[2-(4-phenyl-piperidin-1-yl)-ethyl]-3H-...)
Show SMILES Cn1c2ccc(CCN3CCC(CC3)c3ccccc3)cc2sc1=O
Show InChI InChI=1S/C21H24N2OS/c1-22-19-8-7-16(15-20(19)25-21(22)24)9-12-23-13-10-18(11-14-23)17-5-3-2-4-6-17/h2-8,15,18H,9-14H2,1H3
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4n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
Displacement of [3H]-prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50353844
PNG
(CHEMBL270341 | US9604926, Compound CM-145 | US9724...)
Show SMILES O=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3OS/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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4.17n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50353844
PNG
(CHEMBL270341 | US9604926, Compound CM-145 | US9724...)
Show SMILES O=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3OS/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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4.17n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins


Eur J Med Chem 46: 5154-61 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.031
BindingDB Entry DOI: 10.7270/Q2PV6KRM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374603
PNG
(CHEMBL272610 | US9604926, Compound SN-48 | US97244...)
Show SMILES O=c1oc2ccccc2n1CCCCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C23H35N3O2/c27-23-26(21-12-6-7-13-22(21)28-23)15-9-2-1-8-14-24-16-18-25(19-17-24)20-10-4-3-5-11-20/h6-7,12-13,20H,1-5,8-11,14-19H2
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4.60n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374607
PNG
(CHEMBL271975 | US9604926, Compound SN-97 | US97244...)
Show SMILES O=c1sc2ccccc2n1CCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C19H27N3OS/c23-19-22(17-8-4-5-9-18(17)24-19)15-12-20-10-13-21(14-11-20)16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2
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4.66n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374595
PNG
(CHEMBL272854 | US9604926, Compound CM-372 | US9724...)
Show SMILES S=c1oc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3OS/c26-21-24(19-10-4-5-11-20(19)25-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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4.90n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374596
PNG
(CHEMBL406081 | US9724435, Compound SN-99)
Show SMILES O=c1sc2ccccc2n1CCCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C22H33N3OS/c26-22-25(20-11-5-6-12-21(20)27-22)14-8-2-7-13-23-15-17-24(18-16-23)19-9-3-1-4-10-19/h5-6,11-12,19H,1-4,7-10,13-18H2
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4.98n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111630
PNG
(6-[4-(4-Benzyl-piperidin-1-yl)-butyl]-3-methyl-3H-...)
Show SMILES Cn1c2ccc(CCCCN3CCC(Cc4ccccc4)CC3)cc2sc1=O
Show InChI InChI=1S/C24H30N2OS/c1-25-22-11-10-20(18-23(22)28-24(25)27)9-5-6-14-26-15-12-21(13-16-26)17-19-7-3-2-4-8-19/h2-4,7-8,10-11,18,21H,5-6,9,12-17H2,1H3
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5n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity for Sigma opioid receptor by displacement of [3H]-DTG


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111634
PNG
(6-{2-[4-(3,4-Dichloro-benzyl)-piperazin-1-yl]-ethy...)
Show SMILES Cn1c2ccc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2sc1=O
Show InChI InChI=1S/C21H23Cl2N3OS/c1-24-19-5-3-15(13-20(19)28-21(24)27)6-7-25-8-10-26(11-9-25)14-16-2-4-17(22)18(23)12-16/h2-5,12-13H,6-11,14H2,1H3
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5n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity for Sigma opioid receptor by displacement of [3H]-DTG


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111631
PNG
(6-[2-(4-Benzyl-piperidin-1-yl)-ethyl]-3-methyl-3H-...)
Show SMILES Cn1c2ccc(CCN3CCC(Cc4ccccc4)CC3)cc2sc1=O
Show InChI InChI=1S/C22H26N2OS/c1-23-20-8-7-18(16-21(20)26-22(23)25)9-12-24-13-10-19(11-14-24)15-17-5-3-2-4-6-17/h2-8,16,19H,9-15H2,1H3
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5n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity for Sigma opioid receptor by displacement of [3H]-DTG


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
Show InChI InChI=1/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/s2
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5.20n/an/an/an/an/an/an/an/a



Universit£ Catholiqu£ de Louvain

Curated by ChEMBL


Assay Description
Ability to displace [3H]-SR- 141716A binding to human CB1 receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 9: 2233-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00353-4
BindingDB Entry DOI: 10.7270/Q2TB17D5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374606
PNG
(CHEMBL405925 | US9604926, Compound CM-124 | US9724...)
Show SMILES O=c1oc2ccccc2n1CCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C20H29N3O2/c24-20-23(18-9-4-5-10-19(18)25-20)12-6-11-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2
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5.22n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50224081
PNG
(CHEMBL235733 | N3-(1-(3,5-dimethyl)adamantyl)-7-ch...)
Show SMILES CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2ccc(Cl)cc12
Show InChI InChI=1/C27H35ClN2O2/c1-4-5-6-9-30-14-21(23(31)20-8-7-19(28)10-22(20)30)24(32)29-27-13-18-11-25(2,16-27)15-26(3,12-18)17-27/h7-8,10,14,18H,4-6,9,11-13,15-17H2,1-3H3,(H,29,32)
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5.30n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human CB2 receptor expressed in CHO cells


J Med Chem 50: 5471-84 (2007)


Article DOI: 10.1021/jm070387h
BindingDB Entry DOI: 10.7270/Q2Z31ZC7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50353859
PNG
(CHEMBL1831158)
Show SMILES CC(=O)c1ccc2n(CCCCN3CCN(CC3)C3CCCCC3)ccc2c1
Show InChI InChI=1S/C24H35N3O/c1-20(28)21-9-10-24-22(19-21)11-14-27(24)13-6-5-12-25-15-17-26(18-16-25)23-7-3-2-4-8-23/h9-11,14,19,23H,2-8,12-13,15-18H2,1H3
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5.33n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins


Eur J Med Chem 46: 5154-61 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.031
BindingDB Entry DOI: 10.7270/Q2PV6KRM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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5.37n/an/an/an/an/an/an/an/a



Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Displacement of [3H]SR-141716A from human CB1 receptor


J Med Chem 49: 70-9 (2006)


Article DOI: 10.1021/jm050467q
BindingDB Entry DOI: 10.7270/Q2X067VC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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5.40n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor


J Med Chem 49: 872-82 (2006)


Article DOI: 10.1021/jm050484f
BindingDB Entry DOI: 10.7270/Q28916NK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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5.40n/an/an/an/an/an/an/an/a



Université catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SR-141,716A binding to human CB1 receptor expressed in CHO cells


J Med Chem 48: 2509-17 (2005)


Article DOI: 10.1021/jm049263k
BindingDB Entry DOI: 10.7270/Q2Q23ZRD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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5.40n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells


J Med Chem 48: 7486-90 (2005)


Article DOI: 10.1021/jm0503906
BindingDB Entry DOI: 10.7270/Q22N5338
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374605
PNG
(CHEMBL273084 | US9604926, Compound SN-99 | US97244...)
Show SMILES O=c1sc2ccccc2n1CCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C20H29N3OS/c24-20-23(18-9-4-5-10-19(18)25-20)12-6-11-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2
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5.61n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374602
PNG
(CHEMBL272608 | US9604926, Compound SN-102 | US9724...)
Show SMILES O=c1sc2ccccc2n1CCCCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C23H35N3OS/c27-23-26(21-12-6-7-13-22(21)28-23)15-9-2-1-8-14-24-16-18-25(19-17-24)20-10-4-3-5-11-20/h6-7,12-13,20H,1-5,8-11,14-19H2
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6.55n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374599
PNG
(CHEMBL269876 | US9604926, Compound CM-129 | US9724...)
Show SMILES O=c1oc2ccccc2n1CCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C19H27N3O2/c23-19-22(17-8-4-5-9-18(17)24-19)15-12-20-10-13-21(14-11-20)16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2
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6.90n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50111627
PNG
(6-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-3-methyl-3H-...)
Show SMILES Cn1c2ccc(CCN3CCN(Cc4ccccc4)CC3)cc2sc1=O
Show InChI InChI=1S/C21H25N3OS/c1-22-19-8-7-17(15-20(19)26-21(22)25)9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3
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7n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/s2
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7.30n/an/an/an/an/an/an/an/a



Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB2 receptor


J Med Chem 49: 70-9 (2006)


Article DOI: 10.1021/jm050467q
BindingDB Entry DOI: 10.7270/Q2X067VC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50111629
PNG
(6-{2-[4-(2,4-Dichloro-benzyl)-piperazin-1-yl]-ethy...)
Show SMILES Cn1c2ccc(CCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)cc2sc1=O
Show InChI InChI=1S/C21H23Cl2N3OS/c1-24-19-5-2-15(12-20(19)28-21(24)27)6-7-25-8-10-26(11-9-25)14-16-3-4-17(22)13-18(16)23/h2-5,12-13H,6-11,14H2,1H3
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8n/an/an/an/an/an/an/an/a



Université de Lille 2

Curated by ChEMBL


Assay Description
In vitro binding affinity for Sigma opioid receptor by displacement of [3H]-DTG


Bioorg Med Chem Lett 12: 1149-52 (2002)


Article DOI: 10.1016/s0960-894x(02)00123-3
BindingDB Entry DOI: 10.7270/Q2G44PM6
More data for this
Ligand-Target Pair
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