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PubMed code 24161678

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
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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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50441933
PNG
(CHEMBL2437383)
Show SMILES COc1cc2CCN(CCCN3CCc4cc(F)ccc4C3=O)Cc2cc1OC
Show InChI InChI=1S/C23H27FN2O3/c1-28-21-13-16-6-10-25(15-18(16)14-22(21)29-2)8-3-9-26-11-7-17-12-19(24)4-5-20(17)23(26)27/h4-5,12-14H,3,6-11,15H2,1-2H3
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311n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50441936
PNG
(CHEMBL2437384)
Show SMILES COc1ccc2C(=O)N(CCCN3CCc4cc(OC)c(OC)cc4C3)CCc2c1
Show InChI InChI=1S/C24H30N2O4/c1-28-20-5-6-21-18(13-20)8-12-26(24(21)27)10-4-9-25-11-7-17-14-22(29-2)23(30-3)15-19(17)16-25/h5-6,13-15H,4,7-12,16H2,1-3H3
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402n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50441935
PNG
(CHEMBL2437385)
Show SMILES COc1cccc2CCN(CCCN3CCc4cc(OC)c(OC)cc4C3)C(=O)c12
Show InChI InChI=1S/C24H30N2O4/c1-28-20-7-4-6-17-9-13-26(24(27)23(17)20)11-5-10-25-12-8-18-14-21(29-2)22(30-3)15-19(18)16-25/h4,6-7,14-15H,5,8-13,16H2,1-3H3
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1.63E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50441937
PNG
(CHEMBL2437387)
Show SMILES COc1cccc2C(=O)N(CCCN3CCc4cc(OC)c(OC)cc4C3)CCc12
Show InChI InChI=1S/C24H30N2O4/c1-28-21-7-4-6-20-19(21)9-13-26(24(20)27)11-5-10-25-12-8-17-14-22(29-2)23(30-3)15-18(17)16-25/h4,6-7,14-15H,5,8-13,16H2,1-3H3
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2.44E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50441934
PNG
(CHEMBL2437382)
Show SMILES COc1cc2CCN(CCCN3CCc4cc(OC)c(OC)cc4C3=O)Cc2cc1OC
Show InChI InChI=1S/C25H32N2O5/c1-29-21-12-17-6-10-26(16-19(17)14-23(21)31-3)8-5-9-27-11-7-18-13-22(30-2)24(32-4)15-20(18)25(27)28/h12-15H,5-11,16H2,1-4H3
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2.57E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50441932
PNG
(CHEMBL2437386)
Show SMILES COc1cc2CCN(CCCN3CCc4c(OCCF)cccc4C3=O)Cc2cc1OC
Show InChI InChI=1S/C25H31FN2O4/c1-30-23-15-18-7-12-27(17-19(18)16-24(23)31-2)10-4-11-28-13-8-20-21(25(28)29)5-3-6-22(20)32-14-9-26/h3,5-6,15-16H,4,7-14,17H2,1-2H3
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3.10E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50441932
PNG
(CHEMBL2437386)
Show SMILES COc1cc2CCN(CCCN3CCc4c(OCCF)cccc4C3=O)Cc2cc1OC
Show InChI InChI=1S/C25H31FN2O4/c1-30-23-15-18-7-12-27(17-19(18)16-24(23)31-2)10-4-11-28-13-8-20-21(25(28)29)5-3-6-22(20)32-14-9-26/h3,5-6,15-16H,4,7-14,17H2,1-2H3
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n/an/an/an/a 5.00E+3n/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Activity at human MDR1 expressed in MDCK cells assessed as Calcein-AM uptake after 30 mins by fluorescence assay


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50374731
PNG
(CHEMBL260599)
Show SMILES COc1cc2CCN(CC\C=C3/CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3/b18-8+
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n/an/an/an/a 1.10E+3n/an/an/an/a



Universit£ degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Activity at human MDR1 expressed in MDCK cells assessed as Calcein-AM uptake after 30 mins by fluorescence assay


Eur J Med Chem 69: 920-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.018
BindingDB Entry DOI: 10.7270/Q2K64KH7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%