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Compile Data Set for Download or QSAR

Found 298 hits with Last Name = 'serafini' and Initial = 'mt'   
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))		BDBM50514249
PNG
(CHEMBL4436170)
Show SMILES CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C25H32N2O2/c1-20(2)23-24(28)27(22-11-7-4-8-12-22)19-25(29-23)14-17-26(18-15-25)16-13-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3
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 1n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
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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 2n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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 2.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514239
PNG
(CHEMBL4470425)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1cncc(F)c1
Show InChI InChI=1S/C22H26FN3O2/c1-17-21(27)26(20-13-19(23)14-24-15-20)16-22(28-17)8-11-25(12-9-22)10-7-18-5-3-2-4-6-18/h2-6,13-15,17H,7-12,16H2,1H3
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 3n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514273
PNG
(CHEMBL4516327)
Show SMILES CC1(C)OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C24H30N2O2/c1-23(2)22(27)26(21-11-7-4-8-12-21)19-24(28-23)14-17-25(18-15-24)16-13-20-9-5-3-6-10-20/h3-12H,13-19H2,1-2H3
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 3n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514252
PNG
(CHEMBL4452042)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1Cl
Show InChI InChI=1S/C23H27ClN2O2/c1-18-22(27)26(21-10-6-5-9-20(21)24)17-23(28-18)12-15-25(16-13-23)14-11-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3
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 3n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514248
PNG
(CHEMBL4515812)
Show SMILES CCC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C24H30N2O2/c1-2-22-23(27)26(21-11-7-4-8-12-21)19-24(28-22)14-17-25(18-15-24)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3
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 3n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396404
PNG
(CHEMBL2170226)
Show SMILES Cc1cc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H19Cl2N3O/c1-12-10-16(22-9-8-20-6-2-3-7-20)19-21(12)13-4-5-14(17)15(18)11-13/h4-5,10-11H,2-3,6-9H2,1H3
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 5.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396403
PNG
(CHEMBL2170227)
Show SMILES Cc1cc(OCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-9-21-7-3-2-4-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
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 5.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514234
PNG
(CHEMBL4541206)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C23H28N2O2/c1-19-22(26)25(21-10-6-3-7-11-21)18-23(27-19)13-16-24(17-14-23)15-12-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3
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 6n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514248
PNG
(CHEMBL4515812)
Show SMILES CCC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C24H30N2O2/c1-2-22-23(27)26(21-11-7-4-8-12-21)19-24(28-22)14-17-25(18-15-24)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3
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 6n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514232
PNG
(CHEMBL4536259)
Show SMILES CC1OC2(CCN(CCc3ccccc3F)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C23H27FN2O2/c1-18-22(27)26(20-8-3-2-4-9-20)17-23(28-18)12-15-25(16-13-23)14-11-19-7-5-6-10-21(19)24/h2-10,18H,11-17H2,1H3
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 6n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044725
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-methyl-piperaz...)
Show SMILES CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C13H18Cl2N2/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3
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 6.30n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396381
PNG
(CHEMBL2170222)
Show SMILES Cc1cc(OCCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-5-4-10-22-8-2-3-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3
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 6.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514234
PNG
(CHEMBL4541206)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C23H28N2O2/c1-19-22(26)25(21-10-6-3-7-11-21)18-23(27-19)13-16-24(17-14-23)15-12-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3
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 7n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396380
PNG
(CHEMBL2170223)
Show SMILES Cc1cc(OCCCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O/c1-15-13-19(22-24(15)16-7-8-17(20)18(21)14-16)25-12-6-5-11-23-9-3-2-4-10-23/h7-8,13-14H,2-6,9-12H2,1H3
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 7.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396373
PNG
(CHEMBL2170213)
Show SMILES CC(=O)C1CCN(CCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C18H21Cl2N3O2/c1-13(24)14-4-7-22(8-5-14)10-11-25-18-6-9-23(21-18)15-2-3-16(19)17(20)12-15/h2-3,6,9,12,14H,4-5,7-8,10-11H2,1H3
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 7.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514232
PNG
(CHEMBL4536259)
Show SMILES CC1OC2(CCN(CCc3ccccc3F)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C23H27FN2O2/c1-18-22(27)26(20-8-3-2-4-9-20)17-23(28-18)12-15-25(16-13-23)14-11-19-7-5-6-10-21(19)24/h2-10,18H,11-17H2,1H3
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 8n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514257
PNG
(CHEMBL4538620)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C23H26F3N3O2/c1-17-21(30)29(20-9-5-8-19(27-20)23(24,25)26)16-22(31-17)11-14-28(15-12-22)13-10-18-6-3-2-4-7-18/h2-9,17H,10-16H2,1H3
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 8n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514252
PNG
(CHEMBL4452042)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1Cl
Show InChI InChI=1S/C23H27ClN2O2/c1-18-22(27)26(21-10-6-5-9-20(21)24)17-23(28-18)12-15-25(16-13-23)14-11-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3
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 8n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514259
PNG
(CHEMBL4534193)
Show SMILES CC1OC2(CCN(CCc3cccc(F)c3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C23H27FN2O2/c1-18-22(27)26(21-8-3-2-4-9-21)17-23(28-18)11-14-25(15-12-23)13-10-19-6-5-7-20(24)16-19/h2-9,16,18H,10-15,17H2,1H3
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 8n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514247
PNG
(CHEMBL4450665)
Show SMILES C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H28N2O2/c1-19-22(26)25(21-10-6-3-7-11-21)18-23(27-19)13-16-24(17-14-23)15-12-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3/t19-/m1/s1
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 8n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514253
PNG
(CHEMBL4584335)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1F
Show InChI InChI=1S/C23H27FN2O2/c1-18-22(27)26(21-10-6-5-9-20(21)24)17-23(28-18)12-15-25(16-13-23)14-11-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3
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 8n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396364
PNG
(CHEMBL2170206)
Show SMILES COCCN(C)CCCCOc1ccn(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O2/c1-21(10-12-23-2)8-3-4-11-24-17-7-9-22(20-17)14-5-6-15(18)16(19)13-14/h5-7,9,13H,3-4,8,10-12H2,1-2H3
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 8.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396395
PNG
(CHEMBL2170237)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCN2CCOCC2)n1
Show InChI InChI=1S/C15H17Cl2N3O2/c16-13-2-1-12(11-14(13)17)20-4-3-15(18-20)22-10-7-19-5-8-21-9-6-19/h1-4,11H,5-10H2
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 8.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396401
PNG
(CHEMBL2170229)
Show SMILES CC1CCN(CCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C18H23Cl2N3O/c1-13-5-7-22(8-6-13)9-10-24-18-11-14(2)23(21-18)15-3-4-16(19)17(20)12-15/h3-4,11-13H,5-10H2,1-2H3
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 8.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396397
PNG
(CHEMBL2170235)
Show SMILES Cc1cc(OCCNC2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-13-11-18(24-10-9-21-14-5-3-2-4-6-14)22-23(13)15-7-8-16(19)17(20)12-15/h7-8,11-12,14,21H,2-6,9-10H2,1H3
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 8.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396391
PNG
(CHEMBL2170212)
Show SMILES CC1CCN(CCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-4-7-21(8-5-13)10-11-23-17-6-9-22(20-17)14-2-3-15(18)16(19)12-14/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3
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 8.60n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396392
PNG
(CHEMBL2170211)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCN2CCCCCC2)n1
Show InChI InChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-10-7-17(20-22)23-12-11-21-8-3-1-2-4-9-21/h5-7,10,13H,1-4,8-9,11-12H2
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 8.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514251
PNG
(CHEMBL4438550)
Show SMILES O=C1N(CC2(CCN(CCc3ccccc3)CC2)OC11CC1)c1ccccc1
Show InChI InChI=1S/C24H28N2O2/c27-22-24(12-13-24)28-23(19-26(22)21-9-5-2-6-10-21)14-17-25(18-15-23)16-11-20-7-3-1-4-8-20/h1-10H,11-19H2
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 9n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514258
PNG
(CHEMBL4560624)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C23H26F3N3O2/c1-17-21(30)29(19-7-8-20(27-15-19)23(24,25)26)16-22(31-17)10-13-28(14-11-22)12-9-18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3
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 9n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396359
PNG
(CHEMBL2170055)
Show SMILES Cc1c(C)n(nc1OCCN1CCOCC1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O2/c1-12-13(2)22(14-3-4-15(18)16(19)11-14)20-17(12)24-10-7-21-5-8-23-9-6-21/h3-4,11H,5-10H2,1-2H3
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 9.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396402
PNG
(CHEMBL2170228)
Show SMILES Cc1cc(OCCN2CCCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H23Cl2N3O/c1-14-12-18(24-11-10-22-8-4-2-3-5-9-22)21-23(14)15-6-7-16(19)17(20)13-15/h6-7,12-13H,2-5,8-11H2,1H3
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 9.40n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396335
PNG
(CHEMBL2170054)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(NCCN2CCCCC2)n1
Show InChI InChI=1S/C16H20Cl2N4/c17-14-5-4-13(12-15(14)18)22-10-6-16(20-22)19-7-11-21-8-2-1-3-9-21/h4-6,10,12H,1-3,7-9,11H2,(H,19,20)
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 9.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396384
PNG
(CHEMBL2170219)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCCN2CCCCC2)n1
Show InChI InChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-11-7-17(20-22)23-12-4-10-21-8-2-1-3-9-21/h5-7,11,13H,1-4,8-10,12H2
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 9.60n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396378
PNG
(CHEMBL2170071)
Show SMILES CN1CCN(CCCCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C19H26Cl2N4O/c1-15-13-19(22-25(15)16-5-6-17(20)18(21)14-16)26-12-4-3-7-24-10-8-23(2)9-11-24/h5-6,13-14H,3-4,7-12H2,1-2H3
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 9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396346
PNG
(CHEMBL2170068)
Show SMILES Cc1cc(OCCN2CCCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H23N3O/c1-16-14-20(24-13-12-22-10-4-5-11-22)21-23(16)19-9-8-17-6-2-3-7-18(17)15-19/h2-3,6-9,14-15H,4-5,10-13H2,1H3
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 9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396398
PNG
(CHEMBL2170234)
Show SMILES CCN(CC)CCOc1cc(C)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H21Cl2N3O/c1-4-20(5-2)8-9-22-16-10-12(3)21(19-16)13-6-7-14(17)15(18)11-13/h6-7,10-11H,4-5,8-9H2,1-3H3
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 9.90n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396347
PNG
(CHEMBL2170067)
Show SMILES Cc1cc(OCCN2CCCCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C21H25N3O/c1-17-15-21(25-14-13-23-11-5-2-6-12-23)22-24(17)20-10-9-18-7-3-4-8-19(18)16-20/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3
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 10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514249
PNG
(CHEMBL4436170)
Show SMILES CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C25H32N2O2/c1-20(2)23-24(28)27(22-11-7-4-8-12-22)19-25(29-23)14-17-26(18-15-25)16-13-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3
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 10n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514259
PNG
(CHEMBL4534193)
Show SMILES CC1OC2(CCN(CCc3cccc(F)c3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C23H27FN2O2/c1-18-22(27)26(21-8-3-2-4-9-21)17-23(28-18)11-14-25(15-12-23)13-10-19-6-5-7-20(24)16-19/h2-9,16,18H,10-15,17H2,1H3
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 10n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396368
PNG
(CHEMBL2170076)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(OCCCCN2CCSCC2)n1
Show InChI InChI=1S/C17H21Cl2N3OS/c18-15-4-3-14(13-16(15)19)22-7-5-17(20-22)23-10-2-1-6-21-8-11-24-12-9-21/h3-5,7,13H,1-2,6,8-12H2
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 10.2n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396387
PNG
(CHEMBL2170217)
Show SMILES Cc1cc(OCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-4-9-21-7-2-3-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
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PubMed
 10.4n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396376
PNG
(CHEMBL2170225)
Show SMILES Cc1cc(OCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H19Cl2N3O2/c1-12-10-16(23-9-6-20-4-7-22-8-5-20)19-21(12)13-2-3-14(17)15(18)11-13/h2-3,10-11H,4-9H2,1H3
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PubMed
 10.8n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50514262
PNG
(CHEMBL4576031)
Show SMILES C[C@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(C1=O)c1cnccc1C(F)(F)F |r|
Show InChI InChI=1S/C23H25F4N3O2/c1-16-21(31)30(20-14-28-10-6-18(20)23(25,26)27)15-22(32-16)8-12-29(13-9-22)11-7-17-4-2-3-5-19(17)24/h2-6,10,14,16H,7-9,11-13,15H2,1H3/t16-/m1/s1
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 11n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514253
PNG
(CHEMBL4584335)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1F
Show InChI InChI=1S/C23H27FN2O2/c1-18-22(27)26(21-10-6-5-9-20(21)24)17-23(28-18)12-15-25(16-13-23)14-11-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3
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 11n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50514233
PNG
(CHEMBL4544352)
Show SMILES CC1OC2(CCN(CCc3ccc(F)cc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C23H27FN2O2/c1-18-22(27)26(21-5-3-2-4-6-21)17-23(28-18)12-15-25(16-13-23)14-11-19-7-9-20(24)10-8-19/h2-10,18H,11-17H2,1H3
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 11n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396375
PNG
(CHEMBL2170231)
Show SMILES CN1CCN(CCOc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H22Cl2N4O/c1-13-11-17(24-10-9-22-7-5-21(2)6-8-22)20-23(13)14-3-4-15(18)16(19)12-14/h3-4,11-12H,5-10H2,1-2H3
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 11.1n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50396372
PNG
(CHEMBL2170072)
Show SMILES CCN(CC)CCCCOc1cc(C)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H25Cl2N3O/c1-4-22(5-2)10-6-7-11-24-18-12-14(3)23(21-18)15-8-9-16(19)17(20)13-15/h8-9,12-13H,4-7,10-11H2,1-3H3
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PubMed
 11.7n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter

J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50370595
PNG
(OXYCODONE | Oxycontin | US1184575, oxycodone | US9...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |TLB:20:21:16.5.6:8.11.10,THB:22:21:16.5.6:8.11.10|
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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 12n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method

J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
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