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PubMed code 25462269

Compile data set for download or QSAR
Found 17 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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4.5n/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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50299706
PNG
(4-Cyclohexyl-1-[3-(5-methoxy-1,2,3,4-tetrahydronap...)
Show SMILES COc1cccc2C(CCCN3CCC(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C25H39NO/c1-27-25-14-6-12-23-22(10-5-13-24(23)25)11-7-17-26-18-15-21(16-19-26)20-8-3-2-4-9-20/h6,12,14,20-22H,2-5,7-11,13,15-19H2,1H3
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143n/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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353279
PNG
(CHEMBL1830683 | CHEMBL259582)
Show SMILES COc1cc2CCN(CCCC3CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C25H33NO3/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/h5,9,11,15-16,18H,4,6-8,10,12-14,17H2,1-3H3
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151n/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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038697
PNG
(CHEMBL3354875)
Show SMILES COc1cccc2C(CCC(=O)N3CCC4(CC3)OCc3ccccc43)CCCc12
Show InChI InChI=1S/C26H31NO3/c1-29-24-11-5-8-21-19(7-4-9-22(21)24)12-13-25(28)27-16-14-26(15-17-27)23-10-3-2-6-20(23)18-30-26/h2-3,5-6,8,10-11,19H,4,7,9,12-18H2,1H3
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260n/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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038704
PNG
(CHEMBL3354882)
Show SMILES COc1cc2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)Cc2cc1OC
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-21-14-16-31(19-23(21)18-29(28)34-2)15-6-5-7-22-20-32(25-12-10-24(30)11-13-25)27-9-4-3-8-26(22)27/h3-4,8-13,17-18,20H,5-7,14-16,19H2,1-2H3
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1.39E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038726
PNG
(CHEMBL3354886)
Show SMILES COc1cc2CCN(CCCCn3c4ccccc4c4ccccc34)Cc2cc1OC
Show InChI InChI=1S/C27H30N2O2/c1-30-26-17-20-13-16-28(19-21(20)18-27(26)31-2)14-7-8-15-29-24-11-5-3-9-22(24)23-10-4-6-12-25(23)29/h3-6,9-12,17-18H,7-8,13-16,19H2,1-2H3
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2.19E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038698
PNG
(CHEMBL3354877)
Show SMILES COc1cccc2C(CCC(=O)N3CCC(CC3)c3ccc(F)cc3)CCCc12
Show InChI InChI=1S/C25H30FNO2/c1-29-24-7-3-5-22-20(4-2-6-23(22)24)10-13-25(28)27-16-14-19(15-17-27)18-8-11-21(26)12-9-18/h3,5,7-9,11-12,19-20H,2,4,6,10,13-17H2,1H3
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2.93E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038699
PNG
(CHEMBL3352842)
Show SMILES COc1cccc2C(CCC(=O)N3CCC(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C25H37NO2/c1-28-24-12-6-10-22-21(9-5-11-23(22)24)13-14-25(27)26-17-15-20(16-18-26)19-7-3-2-4-8-19/h6,10,12,19-21H,2-5,7-9,11,13-18H2,1H3
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038703
PNG
(CHEMBL3354881)
Show SMILES COc1cc2CCN(CC(=O)N[C@H]3CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C24H30N2O4/c1-28-21-9-5-6-18-19(21)7-4-8-20(18)25-24(27)15-26-11-10-16-12-22(29-2)23(30-3)13-17(16)14-26/h5-6,9,12-13,20H,4,7-8,10-11,14-15H2,1-3H3,(H,25,27)/t20-/m0/s1
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038701
PNG
(CHEMBL3354879)
Show SMILES COc1cc2CCN(CC(=O)NC3CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C24H30N2O4/c1-28-21-9-5-6-18-19(21)7-4-8-20(18)25-24(27)15-26-11-10-16-12-22(29-2)23(30-3)13-17(16)14-26/h5-6,9,12-13,20H,4,7-8,10-11,14-15H2,1-3H3,(H,25,27)
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038725
PNG
(CHEMBL3354885)
Show SMILES COc1cc2CCN(CC(=O)NCc3cn(-c4ccc(F)cc4)c4ccccc34)Cc2cc1OC
Show InChI InChI=1S/C28H28FN3O3/c1-34-26-13-19-11-12-31(16-20(19)14-27(26)35-2)18-28(33)30-15-21-17-32(23-9-7-22(29)8-10-23)25-6-4-3-5-24(21)25/h3-10,13-14,17H,11-12,15-16,18H2,1-2H3,(H,30,33)
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038700
PNG
(CHEMBL3354878)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CCC1CCCc2c(OC)cccc12
Show InChI InChI=1S/C25H31NO4/c1-28-22-9-5-7-20-17(6-4-8-21(20)22)10-11-25(27)26-13-12-18-14-23(29-2)24(30-3)15-19(18)16-26/h5,7,9,14-15,17H,4,6,8,10-13,16H2,1-3H3
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038702
PNG
(CHEMBL3354880)
Show SMILES COc1cc2CCN(CC(=O)N[C@@H]3CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C24H30N2O4/c1-28-21-9-5-6-18-19(21)7-4-8-20(18)25-24(27)15-26-11-10-16-12-22(29-2)23(30-3)13-17(16)14-26/h5-6,9,12-13,20H,4,7-8,10-11,14-15H2,1-3H3,(H,25,27)/t20-/m1/s1
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038724
PNG
(CHEMBL3354884)
Show SMILES COc1cc2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)C(=O)c2cc1OC
Show InChI InChI=1S/C29H29FN2O3/c1-34-27-17-20-14-16-31(29(33)25(20)18-28(27)35-2)15-6-5-7-21-19-32(23-12-10-22(30)11-13-23)26-9-4-3-8-24(21)26/h3-4,8-13,17-19H,5-7,14-16H2,1-2H3
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038728
PNG
(CHEMBL3354888)
Show SMILES COc1cc2CCN(CCCCn3c4ccccc4c4ccccc34)C(=O)c2cc1OC
Show InChI InChI=1S/C27H28N2O3/c1-31-25-17-19-13-16-28(27(30)22(19)18-26(25)32-2)14-7-8-15-29-23-11-5-3-9-20(23)21-10-4-6-12-24(21)29/h3-6,9-12,17-18H,7-8,13-16H2,1-2H3
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038727
PNG
(CHEMBL3354887)
Show SMILES COc1cc2CCN(CCCC(=O)n3c4ccccc4c4ccccc34)Cc2cc1OC
Show InChI InChI=1S/C27H28N2O3/c1-31-25-16-19-13-15-28(18-20(19)17-26(25)32-2)14-7-12-27(30)29-23-10-5-3-8-21(23)22-9-4-6-11-24(22)29/h3-6,8-11,16-17H,7,12-15,18H2,1-2H3
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038722
PNG
(CHEMBL3354883)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CCCc1cn(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C29H29FN2O3/c1-34-27-16-20-14-15-31(18-22(20)17-28(27)35-2)29(33)9-5-6-21-19-32(24-12-10-23(30)11-13-24)26-8-4-3-7-25(21)26/h3-4,7-8,10-13,16-17,19H,5-6,9,14-15,18H2,1-2H3
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>5.00E+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 guinea pig brain sigma1 receptor by scintillation counting analysis


Eur J Med Chem 89: 606-15 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.082
BindingDB Entry DOI: 10.7270/Q2S75HZT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%