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Compile Data Set for Download or QSAR

Found 394 hits with Last Name = 'maurice' and Initial = 't'   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50013847
PNG
(CHEMBL312040 | Etonitazene | {2-[2-(4-Ethoxy-benzy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
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0.200n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-Diprenorphine from human mu opioid receptor expressed in HEK293-TSA cell membranes after 4 hrs by scintillation counting method


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50128107
PNG
(1-[2-(4-Chloro-phenoxy)-1-methyl-ethyl]-4-methyl-p...)
Show SMILES C[C@@H](COc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)13(2)11-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m0/s1
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0.340n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50128110
PNG
(1-[2-(4-Chloro-phenoxy)-ethyl]-4-methyl-piperidine...)
Show SMILES CC1CCN(CCOc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C14H20ClNO/c1-12-6-8-16(9-7-12)10-11-17-14-4-2-13(15)3-5-14/h2-5,12H,6-11H2,1H3
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0.860n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585434
PNG
(CHEMBL5093782)
Show SMILES Cl.COc1ccc(OCCN2CCC(C)CC2)cc1
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0.890n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50128108
PNG
(1-[2-(4-Chloro-phenoxy)-1-methyl-ethyl]-4-methyl-p...)
Show SMILES C[C@H](COc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)13(2)11-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
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1.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585435
PNG
(CHEMBL5083713)
Show SMILES Cl.COc1ccc(OC[C@@H](C)N2CCC(C)CC2)cc1 |r|
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1.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585436
PNG
(CHEMBL5080230)
Show SMILES Cl.COc1ccc(OC[C@H](C)N2CCC(C)CC2)cc1 |r|
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(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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1.60n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


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


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50507212
PNG
(CHEMBL4585990)
Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H26N2O/c26-23(21-7-8-22-20(16-21)10-13-24-22)9-6-18-11-14-25(15-12-18)17-19-4-2-1-3-5-19/h1-5,7-8,10,13,16,18,24H,6,9,11-12,14-15,17H2
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3.30n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


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


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50514053
PNG
(CHEMBL4441666)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)cc1
Show InChI InChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)
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3.70n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate preincu...


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50001028
PNG
((+)-PENTAZOCINE | (-)-pentazocine | (2R,6R,11R)-6,...)
Show SMILES [#6]-[#6@H]1-[#6@H]-2-[#6]-c3ccc(-[#8])cc3[C@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |r,TLB:16:15:1:3.4.10|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
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3.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585431
PNG
(CHEMBL5082024)
Show SMILES Cl.C[C@H]1CCC[C@@H](C)N1CCCOc1ccc(Cl)cc1 |r|
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4.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50507211
PNG
(CHEMBL4444843)
Show SMILES Clc1cc(cc2cc[nH]c12)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H31ClN2O/c24-21-15-20(14-19-8-11-25-23(19)21)22(27)7-6-17-9-12-26(13-10-17)16-18-4-2-1-3-5-18/h8,11,14-15,17-18,25H,1-7,9-10,12-13,16H2
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5.10n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


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


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50507209
PNG
(CHEMBL4537101)
Show SMILES COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C24H33ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h9,12,15,17-18,26H,2-8,10-11,13-14,16H2,1H3
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5.10n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


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


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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5.60n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 90 mins


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50507208
PNG
(CHEMBL4526050)
Show SMILES COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H27ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h2-6,9,12,15,17,26H,7-8,10-11,13-14,16H2,1H3
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5.70n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


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


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50514053
PNG
(CHEMBL4441666)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)cc1
Show InChI InChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)
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7.20n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-substrate-inhbitor complex using acetylthiocholine iodide as substrat...


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM84950
PNG
(CAS_183782 | NSC_183782 | RS 67333)
Show SMILES CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
Show InChI InChI=1S/C19H29ClN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3
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9.30n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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9.5n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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10n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Agonist activity at 5-HT4R (unknown origin)


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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16n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50514048
PNG
(CHEMBL4447210)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCSSCCNc2c3CCCCc3nc3ccccc23)cc1
Show InChI InChI=1S/C39H47N5O2S2/c1-4-46-30-16-13-28(14-17-30)25-37-43-35-26-29(15-18-36(35)44(37)22-19-27(2)3)39(45)41-21-24-48-47-23-20-40-38-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)38/h5,7,9,11,13-18,26-27H,4,6,8,10,12,19-25H2,1-3H3,(H,40,42)(H,41,45)
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17n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate preincu...


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585430
PNG
(CHEMBL5094446)
Show SMILES Cl.C[C@H]1CCCCN1CCOc1ccc(Cl)cc1 |r|
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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50585431
PNG
(CHEMBL5082024)
Show SMILES Cl.C[C@H]1CCC[C@@H](C)N1CCCOc1ccc(Cl)cc1 |r|
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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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20n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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20n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585429
PNG
(CHEMBL5087328)
Show SMILES Cl.C[C@@H]1CCCCN1CCOc1ccc(Cl)cc1 |r|
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21n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585439
PNG
(CHEMBL5089619)
Show SMILES Cl.COc1ccc(OCCCN2[C@@H](C)CCC[C@H]2C)cc1 |r|
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24n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50507215
PNG
(CHEMBL4562793)
Show SMILES O=C(CCC1CCN(CC2CCCC2)CC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C22H30N2O/c25-22(20-6-7-21-19(15-20)9-12-23-21)8-5-17-10-13-24(14-11-17)16-18-3-1-2-4-18/h6-7,9,12,15,17-18,23H,1-5,8,10-11,13-14,16H2
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25n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50514048
PNG
(CHEMBL4447210)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCSSCCNc2c3CCCCc3nc3ccccc23)cc1
Show InChI InChI=1S/C39H47N5O2S2/c1-4-46-30-16-13-28(14-17-30)25-37-43-35-26-29(15-18-36(35)44(37)22-19-27(2)3)39(45)41-21-24-48-47-23-20-40-38-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)38/h5,7,9,11,13-18,26-27H,4,6,8,10,12,19-25H2,1-3H3,(H,40,42)(H,41,45)
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28n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-substrate-inhbitor complex using acetylthiocholine iodide as substrat...


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50062551
PNG
(CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572)
Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
Show InChI InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
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30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585437
PNG
(CHEMBL5090648)
Show SMILES Cl.COc1ccc(OCCN2CCCC[C@H]2C)cc1 |r|
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36n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244276
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
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37n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244276
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
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37n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method


J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
BindingDB Entry DOI: 10.7270/Q2RJ4MWK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244276
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
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37n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Binding affinity in human CB2R expressed in human HEK cells incubated for 3 hrs by microbeta scintillation counting


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50507211
PNG
(CHEMBL4444843)
Show SMILES Clc1cc(cc2cc[nH]c12)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H31ClN2O/c24-21-15-20(14-19-8-11-25-23(19)21)22(27)7-6-17-9-12-26(13-10-17)16-18-4-2-1-3-5-18/h8,11,14-15,17-18,25H,1-7,9-10,12-13,16H2
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38n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50507213
PNG
(CHEMBL4529710)
Show SMILES O=C(CCC1CCN(CC2CCCCC2)CC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H32N2O/c26-23(21-7-8-22-20(16-21)10-13-24-22)9-6-18-11-14-25(15-12-18)17-19-4-2-1-3-5-19/h7-8,10,13,16,18-19,24H,1-6,9,11-12,14-15,17H2
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38n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50514055
PNG
(CHEMBL4458217)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C36H41N5O2/c1-4-40(5-2)36(42)26-17-20-33-32(24-26)39-34(23-25-15-18-27(19-16-25)43-6-3)41(33)22-21-37-35-28-11-7-9-13-30(28)38-31-14-10-8-12-29(31)35/h7,9,11,13,15-20,24H,4-6,8,10,12,14,21-23H2,1-3H3,(H,37,38)
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39n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50507209
PNG
(CHEMBL4537101)
Show SMILES COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C24H33ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h9,12,15,17-18,26H,2-8,10-11,13-14,16H2,1H3
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41n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585438
PNG
(CHEMBL5090805)
Show SMILES Cl.COc1ccc(OCCN2CCCC[C@@H]2C)cc1 |r|
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43n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50507214
PNG
(CHEMBL4567394)
Show SMILES CCCCN1CCC(CCC(=O)c2ccc3[nH]ccc3c2)CC1
Show InChI InChI=1S/C20H28N2O/c1-2-3-12-22-13-9-16(10-14-22)4-7-20(23)18-5-6-19-17(15-18)8-11-21-19/h5-6,8,11,15-16,21H,2-4,7,9-10,12-14H2,1H3
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50n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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51n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


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


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50507210
PNG
(CHEMBL4454706)
Show SMILES COc1c(ccc2[nH]ccc12)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C24H34N2O2/c1-28-24-20-11-14-25-22(20)9-8-21(24)23(27)10-7-18-12-15-26(16-13-18)17-19-5-3-2-4-6-19/h8-9,11,14,18-19,25H,2-7,10,12-13,15-17H2,1H3
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51n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50128108
PNG
(1-[2-(4-Chloro-phenoxy)-1-methyl-ethyl]-4-methyl-p...)
Show SMILES C[C@H](COc1ccc(Cl)cc1)N1CCC(C)CC1
Show InChI InChI=1S/C15H22ClNO/c1-12-7-9-17(10-8-12)13(2)11-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
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52n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50585439
PNG
(CHEMBL5089619)
Show SMILES Cl.COc1ccc(OCCCN2[C@@H](C)CCC[C@H]2C)cc1 |r|
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53n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50585432
PNG
(CHEMBL5084203)
Show SMILES Cl.C[C@H]1CCC[C@@H](C)N1CCOc1ccc(Cl)cc1 |r|
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59n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50585430
PNG
(CHEMBL5094446)
Show SMILES Cl.C[C@H]1CCCCN1CCOc1ccc(Cl)cc1 |r|
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70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50585429
PNG
(CHEMBL5087328)
Show SMILES Cl.C[C@@H]1CCCCN1CCOc1ccc(Cl)cc1 |r|
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78n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50514057
PNG
(CHEMBL4456083)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42)
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89n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate preincu...


J Med Chem 62: 9078-9102 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00623
BindingDB Entry DOI: 10.7270/Q20G3PHK
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50585432
PNG
(CHEMBL5084203)
Show SMILES Cl.C[C@H]1CCC[C@@H](C)N1CCOc1ccc(Cl)cc1 |r|
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116n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114038
BindingDB Entry DOI: 10.7270/Q2K35ZJK
More data for this
Ligand-Target Pair
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