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PubMed code 24697311

Compile data set for download or QSAR
Found 5 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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PubMed
2.60n/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 Dunkin guinea pig brain sigma 1 receptor


J Med Chem 57: 3314-23 (2014)


Article DOI: 10.1021/jm401874n
BindingDB Entry DOI: 10.7270/Q2DB83DF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50012204
PNG
(CHEMBL3259962)
Show SMILES CN(C)c1ccc2C(=O)N(CCCCCCOc3cccc4C(CCCN5CCN(CC5)C5CCCCC5)CCCc34)C(=O)c2c1
Show InChI InChI=1S/C39H56N4O3/c1-40(2)32-20-21-35-36(29-32)39(45)43(38(35)44)23-8-3-4-9-28-46-37-19-11-17-33-30(13-10-18-34(33)37)14-12-22-41-24-26-42(27-25-41)31-15-6-5-7-16-31/h11,17,19-21,29-31H,3-10,12-16,18,22-28H2,1-2H3
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5.40n/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 Dunkin guinea pig brain sigma 1 receptor


J Med Chem 57: 3314-23 (2014)


Article DOI: 10.1021/jm401874n
BindingDB Entry DOI: 10.7270/Q2DB83DF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50012203
PNG
(CHEMBL3259961)
Show SMILES Nc1ccc2C(=O)N(CCCCCCOc3cccc4C(CCCN5CCN(CC5)C5CCCCC5)CCCc34)C(=O)c3cccc1c23
Show InChI InChI=1S/C41H54N4O3/c42-37-22-21-36-39-34(37)18-9-19-35(39)40(46)45(41(36)47)24-6-1-2-7-29-48-38-20-10-16-32-30(12-8-17-33(32)38)13-11-23-43-25-27-44(28-26-43)31-14-4-3-5-15-31/h9-10,16,18-22,30-31H,1-8,11-15,17,23-29,42H2
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156n/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 Dunkin guinea pig brain sigma 1 receptor


J Med Chem 57: 3314-23 (2014)


Article DOI: 10.1021/jm401874n
BindingDB Entry DOI: 10.7270/Q2DB83DF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50012205
PNG
(CHEMBL3259963)
Show SMILES CCN(CC)c1ccc2cc(\C=C\C3=[N+](CCCCCC(=O)NCCCCCCOc4cccc5C(CCCN6CCN(CC6)C6CCCCC6)CCCc45)c4ccccc4C3(C)C)c(=O)oc2c1
Show InChI InChI=1S/C60H83N5O4.BrH/c1-5-63(6-2)50-34-32-47-44-48(59(67)69-56(47)45-50)33-35-57-60(3,4)53-28-14-15-29-54(53)65(57)38-17-10-13-31-58(66)61-36-16-7-8-18-43-68-55-30-20-26-51-46(22-19-27-52(51)55)23-21-37-62-39-41-64(42-40-62)49-24-11-9-12-25-49;/h14-15,20,26,28-30,32-35,44-46,49H,5-13,16-19,21-25,27,31,36-43H2,1-4H3;1H
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235n/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 Dunkin guinea pig brain sigma 1 receptor


J Med Chem 57: 3314-23 (2014)


Article DOI: 10.1021/jm401874n
BindingDB Entry DOI: 10.7270/Q2DB83DF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50012192
PNG
(CHEMBL3259960)
Show SMILES [O-][N+](=O)c1ccc(NCCCCCCCCCCOc2cccc3C(CCCN4CCN(CC4)C4CCCCC4)CCCc23)c2nonc12
Show InChI InChI=1S/C39H58N6O4/c46-45(47)36-23-22-35(38-39(36)42-49-41-38)40-24-10-5-3-1-2-4-6-11-30-48-37-21-13-19-33-31(15-12-20-34(33)37)16-14-25-43-26-28-44(29-27-43)32-17-8-7-9-18-32/h13,19,21-23,31-32,40H,1-12,14-18,20,24-30H2
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PubMed
258n/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 Dunkin guinea pig brain sigma 1 receptor


J Med Chem 57: 3314-23 (2014)


Article DOI: 10.1021/jm401874n
BindingDB Entry DOI: 10.7270/Q2DB83DF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%