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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'neue' and Initial = 'b'   
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


(Cavia porcellus (Guinea pig))		BDBM50108659
PNG
(1'-benzyl-3-methoxy-3H-spiro[2-benzofuran-1,4'-pip...)
Show SMILES COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C20H23NO2/c1-22-19-17-9-5-6-10-18(17)20(23-19)11-13-21(14-12-20)15-16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3
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 1.10n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50108653
PNG
(1'-benzyl-3-methoxyspiro[3,4-dihydro-1H-isochromen...)
Show SMILES COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3
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 1.30n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432093
PNG
(CHEMBL2349454)
Show SMILES O=C1Cc2c(csc2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C24H23NO2S/c26-22-15-20-21(17-28-23(20)19-9-5-2-6-10-19)24(27-22)11-13-25(14-12-24)16-18-7-3-1-4-8-18/h1-10,17H,11-16H2
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 2.5n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432078
PNG
(CHEMBL2349446)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2csc(c12)-c1cccc2ccccc12
Show InChI InChI=1S/C27H23NO2S/c29-26-24-23(18-31-25(24)22-12-6-10-20-9-4-5-11-21(20)22)27(30-26)13-15-28(16-14-27)17-19-7-2-1-3-8-19/h1-12,18H,13-17H2
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 5.30n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432088
PNG
(CHEMBL2349459)
Show SMILES O=C1Cc2c(csc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccccc1
Show InChI InChI=1S/C24H23NO2S/c26-22-15-20-21(19-9-5-2-6-10-19)17-28-23(20)24(27-22)11-13-25(14-12-24)16-18-7-3-1-4-8-18/h1-10,17H,11-16H2
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 5.30n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
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:16:15:10.4.3:1|
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+/m1/s1
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 5.70n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432081
PNG
(CHEMBL2349443)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2csc(c12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H20N2O2S/c25-14-17-6-8-19(9-7-17)22-21-20(16-29-22)24(28-23(21)27)10-12-26(13-11-24)15-18-4-2-1-3-5-18/h1-9,16H,10-13,15H2
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 6.30n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		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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 6.30n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432083
PNG
(CHEMBL2349441)
Show SMILES COc1ccc(cc1)-c1scc2c1C(=O)OC21CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H23NO3S/c1-27-19-9-7-18(8-10-19)22-21-20(16-29-22)24(28-23(21)26)11-13-25(14-12-24)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3
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 9n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432092
PNG
(CHEMBL2349455)
Show SMILES COc1ccc(cc1)-c1scc2c1CC(=O)OC21CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H25NO3S/c1-28-20-9-7-19(8-10-20)24-21-15-23(27)29-25(22(21)17-30-24)11-13-26(14-12-25)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3
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 11n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432091
PNG
(CHEMBL2349456)
Show SMILES O=C1Cc2c(csc2-c2ccc(cc2)C#N)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C25H22N2O2S/c26-15-18-6-8-20(9-7-18)24-21-14-23(28)29-25(22(21)17-30-24)10-12-27(13-11-25)16-19-4-2-1-3-5-19/h1-9,17H,10-14,16H2
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 11n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432086
PNG
(CHEMBL2349461)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2csc(c12)-c1ccccc1
Show InChI InChI=1S/C23H21NO2S/c25-22-20-19(16-27-21(20)18-9-5-2-6-10-18)23(26-22)11-13-24(14-12-23)15-17-7-3-1-4-8-17/h1-10,16H,11-15H2
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 11n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432094
PNG
(CHEMBL2349453)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2cscc12
Show InChI InChI=1S/C17H17NO2S/c19-16-14-11-21-12-15(14)17(20-16)6-8-18(9-7-17)10-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2
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 16n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50108658
PNG
(1'-benzylspiro[1,3-dihydroisobenzofuran-1,4'-(hexa...)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C19H19NO2/c21-18-16-8-4-5-9-17(16)19(22-18)10-12-20(13-11-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2
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 21n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432089
PNG
(CHEMBL2349458)
Show SMILES O=C1Cc2cc(sc2C2(CCN(Cc3ccccc3)CC2)O1)-c1ccccc1
Show InChI InChI=1S/C24H23NO2S/c26-22-16-20-15-21(19-9-5-2-6-10-19)28-23(20)24(27-22)11-13-25(14-12-24)17-18-7-3-1-4-8-18/h1-10,15H,11-14,16-17H2
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 23n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50108656
PNG
(1'-benzylspiro[3,4-dihydro-1H-isochromene-1,4'-(he...)
Show SMILES O=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C20H21NO2/c22-19-14-17-8-4-5-9-18(17)20(23-19)10-12-21(13-11-20)15-16-6-2-1-3-7-16/h1-9H,10-15H2
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 29n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432096
PNG
(CHEMBL2346692)
Show SMILES O=C1Cc2cscc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C18H19NO2S/c20-17-10-15-12-22-13-16(15)18(21-17)6-8-19(9-7-18)11-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2
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 40n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432087
PNG
(CHEMBL2349460)
Show SMILES COc1ccc(cc1)-c1csc2c1CC(=O)OC21CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H25NO3S/c1-28-20-9-7-19(8-10-20)22-17-30-24-21(22)15-23(27)29-25(24)11-13-26(14-12-25)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3
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 43n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432084
PNG
(CHEMBL2349555)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2c(sc(c12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H25NO2S/c31-28-24-25(29(32-28)16-18-30(19-17-29)20-21-10-4-1-5-11-21)27(23-14-8-3-9-15-23)33-26(24)22-12-6-2-7-13-22/h1-15H,16-20H2
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 87n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11|
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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 89n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432090
PNG
(CHEMBL2349457)
Show SMILES O=C1Cc2c(csc2-c2ccc(cc2)-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C30H27NO2S/c32-28-19-26-27(30(33-28)15-17-31(18-16-30)20-22-7-3-1-4-8-22)21-34-29(26)25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-14,21H,15-20H2
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 108n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432082
PNG
(CHEMBL2349442)
Show SMILES COc1ccc(cc1)-c1sc(c2c1C(=O)OC21CCN(Cc2ccccc2)CC1)-c1ccc(OC)cc1
Show InChI InChI=1S/C31H29NO4S/c1-34-24-12-8-22(9-13-24)28-26-27(29(37-28)23-10-14-25(35-2)15-11-23)31(36-30(26)33)16-18-32(19-17-31)20-21-6-4-3-5-7-21/h3-15H,16-20H2,1-2H3
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 158n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432080
PNG
(CHEMBL2349444)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2c1csc2-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H20N2O2S/c25-14-17-6-8-19(9-7-17)22-21-20(16-29-22)23(27)28-24(21)10-12-26(13-11-24)15-18-4-2-1-3-5-18/h1-9,16H,10-13,15H2
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 190n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432095
PNG
(CHEMBL2349452)
Show SMILES O=C1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C18H19NO2S/c20-16-12-15-6-11-22-17(15)18(21-16)7-9-19(10-8-18)13-14-4-2-1-3-5-14/h1-6,11H,7-10,12-13H2
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 255n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432074
PNG
(CHEMBL2349450)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2c1csc2-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C29H25NO2S/c31-28-25-20-33-27(24-13-11-23(12-14-24)22-9-5-2-6-10-22)26(25)29(32-28)15-17-30(18-16-29)19-21-7-3-1-4-8-21/h1-14,20H,15-19H2
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 402n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432085
PNG
(CHEMBL2349554)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2c1csc2-c1ccccc1
Show InChI InChI=1S/C23H21NO2S/c25-22-19-16-27-21(18-9-5-2-6-10-18)20(19)23(26-22)11-13-24(14-12-23)15-17-7-3-1-4-8-17/h1-10,16H,11-15H2
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 483n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432077
PNG
(CHEMBL2349447)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2c1csc2-c1cccc2ccccc12
Show InChI InChI=1S/C27H23NO2S/c29-26-23-18-31-25(22-12-6-10-20-9-4-5-11-21(20)22)24(23)27(30-26)13-15-28(16-14-27)17-19-7-2-1-3-8-19/h1-12,18H,13-17H2
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 639n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM8903
PNG
((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...)
Show SMILES [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20|
Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
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 661n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432075
PNG
(CHEMBL2349449)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2csc(c12)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C29H25NO2S/c31-28-26-25(29(32-28)15-17-30(18-16-29)19-21-7-3-1-4-8-21)20-33-27(26)24-13-11-23(12-14-24)22-9-5-2-6-10-22/h1-14,20H,15-19H2
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 777n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432076
PNG
(CHEMBL2349448)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2c(sc(c12)-c1cccc2ccccc12)-c1cccc2ccccc12
Show InChI InChI=1S/C37H29NO2S/c39-36-32-33(37(40-36)20-22-38(23-21-37)24-25-10-2-1-3-11-25)35(31-19-9-15-27-13-5-7-17-29(27)31)41-34(32)30-18-8-14-26-12-4-6-16-28(26)30/h1-19H,20-24H2
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 784n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432079
PNG
(CHEMBL2349445)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2c(sc(c12)-c1ccc(cc1)C#N)-c1ccc(cc1)C#N
Show InChI InChI=1S/C31H23N3O2S/c32-18-21-6-10-24(11-7-21)28-26-27(29(37-28)25-12-8-22(19-33)9-13-25)31(36-30(26)35)14-16-34(17-15-31)20-23-4-2-1-3-5-23/h1-13H,14-17,20H2
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>1.00E+3n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50432073
PNG
(CHEMBL2349451)
Show SMILES O=C1OC2(CCN(Cc3ccccc3)CC2)c2c(sc(c12)-c1ccc(cc1)-c1ccccc1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C41H33NO2S/c43-40-36-37(41(44-40)24-26-42(27-25-41)28-29-10-4-1-5-11-29)39(35-22-18-33(19-23-35)31-14-8-3-9-15-31)45-38(36)34-20-16-32(17-21-34)30-12-6-2-7-13-30/h1-23H,24-28H2
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>1.00E+3n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


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

Bioorg Med Chem 21: 1844-56 (2013)


Article DOI: 10.1016/j.bmc.2013.01.038
BindingDB Entry DOI: 10.7270/Q2JH3NJX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50265931
PNG
(CHEMBL4094854)
Show SMILES [H][C@@]12CC[C@@](C)([C@@H](CCOC(C)=O)C(=O)OC)[C@H](C(=O)OC)[C@@]1(C)C[C@H](OC2=O)c1ccoc1 |r|
Show InChI InChI=1S/C24H32O9/c1-14(25)32-11-8-17(20(26)29-4)23(2)9-6-16-21(27)33-18(15-7-10-31-13-15)12-24(16,3)19(23)22(28)30-5/h7,10,13,16-19H,6,8-9,11-12H2,1-5H3/t16-,17-,18-,19-,23-,24-/m0/s1
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n/an/an/an/a 13n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50265932
PNG
(CHEMBL4076437)
Show SMILES [H][C@@]12CC[C@@](C)([C@@H](CCO)C(=O)OC)[C@H](C(=O)OC)[C@@]1(C)C[C@H](OC2=O)c1ccoc1 |r|
Show InChI InChI=1S/C22H30O8/c1-21(15(6-9-23)18(24)27-3)8-5-14-19(25)30-16(13-7-10-29-12-13)11-22(14,2)17(21)20(26)28-4/h7,10,12,14-17,23H,5-6,8-9,11H2,1-4H3/t14-,15-,16-,17-,21-,22-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50265933
PNG
(CHEMBL4075281)
Show SMILES [H][C@@]12CC[C@@](C)([C@@H](CC=O)C(=O)OC)[C@H](C(=O)OC)[C@@]1(C)C[C@H](OC2=O)c1ccoc1 |r|
Show InChI InChI=1S/C22H28O8/c1-21(15(6-9-23)18(24)27-3)8-5-14-19(25)30-16(13-7-10-29-12-13)11-22(14,2)17(21)20(26)28-4/h7,9-10,12,14-17H,5-6,8,11H2,1-4H3/t14-,15-,16-,17-,21-,22-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50327505
PNG
((3S,4aR,4bS,8R,8aR,10aR)-3-Furan-3-yl-4a,8a-dimeth...)
Show SMILES COC(=O)[C@@H]1CCC(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C21H26O6/c1-20-8-6-14-19(24)27-16(12-7-9-26-11-12)10-21(14,2)17(20)15(22)5-4-13(20)18(23)25-3/h7,9,11,13-14,16-17H,4-6,8,10H2,1-3H3/t13-,14-,16-,17-,20-,21-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50189136
PNG
(CHEMBL424698 | Salvinorin B)
Show SMILES COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1
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n/an/an/an/a 2.40n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50265930
PNG
(CHEMBL4083444)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@]4(CCC(=O)O4)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r|
Show InChI InChI=1S/C24H28O8/c1-22-7-4-14-21(28)31-16(13-6-9-30-12-13)11-23(14,2)18(22)19(26)24(8-5-17(25)32-24)10-15(22)20(27)29-3/h6,9,12,14-16,18H,4-5,7-8,10-11H2,1-3H3/t14-,15-,16-,18-,22-,23-,24+/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50265929
PNG
(CHEMBL4105286)
Show SMILES [H][C@@]12CC[C@@](C)([C@@H](CC(O)=O)C(=O)OC)[C@H](C(=O)OC)[C@@]1(C)C[C@H](OC2=O)c1ccoc1 |r|
Show InChI InChI=1S/C22H28O9/c1-21(14(9-16(23)24)18(25)28-3)7-5-13-19(26)31-15(12-6-8-30-11-12)10-22(13,2)17(21)20(27)29-4/h6,8,11,13-15,17H,5,7,9-10H2,1-4H3,(H,23,24)/t13-,14-,15-,17-,21-,22-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50265927
PNG
(CHEMBL4093687)
Show SMILES [H][C@@]12CC[C@@](C)([C@@H](CC(OC)OC)C(=O)OC)[C@H](C(=O)OC)[C@@]1(C)C[C@H](OC2=O)c1ccoc1 |r|
Show InChI InChI=1S/C24H34O9/c1-23(16(20(25)30-5)11-18(28-3)29-4)9-7-15-21(26)33-17(14-8-10-32-13-14)12-24(15,2)19(23)22(27)31-6/h8,10,13,15-19H,7,9,11-12H2,1-6H3/t15-,16-,17-,19-,23-,24-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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n/an/an/an/a 0.210n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50265928
PNG
(CHEMBL4086641)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](CC(=O)C(O)=C3[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r,c:11|
Show InChI InChI=1S/C21H24O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-13,15,23H,4,6,8-9H2,1-3H3/t12-,13-,15-,20-,21-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in prese...

J Med Chem 60: 3866-3878 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00148
BindingDB Entry DOI: 10.7270/Q2K93B08
More data for this
Ligand-Target Pair