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PubMed code 21684636

Compile data set for download or QSAR
Found 14 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))
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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0.380n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
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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3.09n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353288
PNG
(CHEMBL1830692)
Show SMILES O=C1N(CCCN2CCN(CC2)C2CCCCC2)CCc2ccccc12
Show InChI InChI=1S/C22H33N3O/c26-22-21-10-5-4-7-19(21)11-14-25(22)13-6-12-23-15-17-24(18-16-23)20-8-2-1-3-9-20/h4-5,7,10,20H,1-3,6,8-9,11-18H2
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24.7n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353283
PNG
(CHEMBL1830687)
Show SMILES COc1cc(Br)cc(C(=O)NCCCN2CCN(CC2)C2CCCCC2)c1OC
Show InChI InChI=1S/C22H34BrN3O3/c1-28-20-16-17(23)15-19(21(20)29-2)22(27)24-9-6-10-25-11-13-26(14-12-25)18-7-4-3-5-8-18/h15-16,18H,3-14H2,1-2H3,(H,24,27)
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25.8n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353287
PNG
(CHEMBL1830691)
Show SMILES COc1cccc2C(CCCc12)C(=O)NCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C25H39N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h6,10,13,20,23H,2-5,7-9,11-12,14-19H2,1H3,(H,26,29)
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35.1n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353281
PNG
(CHEMBL1830685)
Show SMILES COc1ccc(C)cc1C(=O)NCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C22H35N3O2/c1-18-9-10-21(27-2)20(17-18)22(26)23-11-6-12-24-13-15-25(16-14-24)19-7-4-3-5-8-19/h9-10,17,19H,3-8,11-16H2,1-2H3,(H,23,26)
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45.5n/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 sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353286
PNG
(CHEMBL1830690)
Show SMILES COc1cc2CCN(CCCNC(=O)C3CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C26H34N2O4/c1-30-23-10-5-7-20-21(23)8-4-9-22(20)26(29)27-12-6-13-28-14-11-18-15-24(31-2)25(32-3)16-19(18)17-28/h5,7,10,15-16,22H,4,6,8-9,11-14,17H2,1-3H3,(H,27,29)
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146n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
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 sigma 1 receptor in guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353285
PNG
(CHEMBL1830689)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)NCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C22H34BrN3O3/c1-28-20-15-18(19(23)16-21(20)29-2)22(27)24-9-6-10-25-11-13-26(14-12-25)17-7-4-3-5-8-17/h15-17H,3-14H2,1-2H3,(H,24,27)
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268n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353280
PNG
(CHEMBL1830684)
Show SMILES COc1ccc(C)cc1C(=O)NCCCN1CCc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C23H30N2O4/c1-16-6-7-20(27-2)19(12-16)23(26)24-9-5-10-25-11-8-17-13-21(28-3)22(29-4)14-18(17)15-25/h6-7,12-14H,5,8-11,15H2,1-4H3,(H,24,26)
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534n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353289
PNG
(CHEMBL1828651)
Show SMILES COc1cc2CCN(CCCN3CCc4ccccc4C3=O)Cc2cc1OC
Show InChI InChI=1S/C23H28N2O3/c1-27-21-14-18-8-12-24(16-19(18)15-22(21)28-2)10-5-11-25-13-9-17-6-3-4-7-20(17)23(25)26/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3
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709n/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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50137628
PNG
(CHEMBL1830682 | CHEMBL60048 | N-(4-(6,7-dimethoxy-...)
Show SMILES COc1ccc(C)cc1C(=O)NCCCCN1CCc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C24H32N2O4/c1-17-7-8-21(28-2)20(13-17)24(27)25-10-5-6-11-26-12-9-18-14-22(29-3)23(30-4)15-19(18)16-26/h7-8,13-15H,5-6,9-12,16H2,1-4H3,(H,25,27)
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2.15E+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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353284
PNG
(CHEMBL1830688)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)NCCCN1CCc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C23H29BrN2O5/c1-28-19-10-15-6-9-26(14-16(15)11-20(19)29-2)8-5-7-25-23(27)17-12-21(30-3)22(31-4)13-18(17)24/h10-13H,5-9,14H2,1-4H3,(H,25,27)
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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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50353282
PNG
(CHEMBL1830686)
Show SMILES COc1cc2CCN(CCCNC(=O)c3cc(Br)cc(OC)c3OC)Cc2cc1OC
Show InChI InChI=1S/C23H29BrN2O5/c1-28-19-10-15-6-9-26(14-16(15)11-20(19)29-2)8-5-7-25-23(27)18-12-17(24)13-21(30-3)22(18)31-4/h10-13H,5-9,14H2,1-4H3,(H,25,27)
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4.40E+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 guinea pig brain after 30 mins by radioligand binding assay


Eur J Med Chem 46: 4733-41 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.057
BindingDB Entry DOI: 10.7270/Q2B56KQ5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%