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PubMed code 21744858

Compile data set for download or QSAR
Found 8 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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PubMed
0.380n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane


J Med Chem 54: 5858-67 (2011)


Article DOI: 10.1021/jm200591t
BindingDB Entry DOI: 10.7270/Q2KK9C5Z
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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2.62n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane


J Med Chem 54: 5858-67 (2011)


Article DOI: 10.1021/jm200591t
BindingDB Entry DOI: 10.7270/Q2KK9C5Z
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50351992
PNG
(CHEMBL1822599)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCOc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C41H60N4O3S/c1-43(2)39-23-11-22-38-36(39)20-13-25-41(38)49(46,47)42-26-8-3-4-9-32-48-40-24-12-19-35-33(15-10-21-37(35)40)16-14-27-44-28-30-45(31-29-44)34-17-6-5-7-18-34/h11-13,19-20,22-25,33-34,42H,3-10,14-18,21,26-32H2,1-2H3
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9.08n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane


J Med Chem 54: 5858-67 (2011)


Article DOI: 10.1021/jm200591t
BindingDB Entry DOI: 10.7270/Q2KK9C5Z
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50351993
PNG
(CHEMBL1822600)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCOCCOc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C39H56N4O4S/c1-41(2)37-19-7-18-36-34(37)16-9-21-39(36)48(44,45)40-22-28-46-29-30-47-38-20-8-15-33-31(11-6-17-35(33)38)12-10-23-42-24-26-43(27-25-42)32-13-4-3-5-14-32/h7-9,15-16,18-21,31-32,40H,3-6,10-14,17,22-30H2,1-2H3
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19.8n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane


J Med Chem 54: 5858-67 (2011)


Article DOI: 10.1021/jm200591t
BindingDB Entry DOI: 10.7270/Q2KK9C5Z
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50351990
PNG
(CHEMBL1822597)
Show SMILES [O-][N+](=O)c1ccc(NCCCCCCOc2cccc3C(CCCN4CCN(CC4)C4CCCCC4)CCCc23)c2nonc12
Show InChI InChI=1S/C35H50N6O4/c42-41(43)32-19-18-31(34-35(32)38-45-37-34)36-20-6-1-2-7-26-44-33-17-9-15-29-27(11-8-16-30(29)33)12-10-21-39-22-24-40(25-23-39)28-13-4-3-5-14-28/h9,15,17-19,27-28,36H,1-8,10-14,16,20-26H2
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78.7n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane


J Med Chem 54: 5858-67 (2011)


Article DOI: 10.1021/jm200591t
BindingDB Entry DOI: 10.7270/Q2KK9C5Z
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50351991
PNG
(CHEMBL1822598)
Show SMILES [O-][N+](=O)c1ccc(NCCOCCOc2cccc3C(CCCN4CCN(CC4)C4CCCCC4)CCCc23)c2nonc12
Show InChI InChI=1S/C33H46N6O5/c40-39(41)30-15-14-29(32-33(30)36-44-35-32)34-16-22-42-23-24-43-31-13-5-11-27-25(7-4-12-28(27)31)8-6-17-37-18-20-38(21-19-37)26-9-2-1-3-10-26/h5,11,13-15,25-26,34H,1-4,6-10,12,16-24H2
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96.2n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane


J Med Chem 54: 5858-67 (2011)


Article DOI: 10.1021/jm200591t
BindingDB Entry DOI: 10.7270/Q2KK9C5Z
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50351988
PNG
(CHEMBL1822595)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCN(CCCCCCNc4ccc([N+]([O-])=O)c5[n-][o+]nc45)CC3)CCCc12
Show InChI InChI=1S/C35H51N7O4/c1-45-33-13-7-11-29-27(9-6-12-30(29)33)10-8-20-40-23-25-41(26-24-40)28-16-21-39(22-17-28)19-5-3-2-4-18-36-31-14-15-32(42(43)44)35-34(31)37-46-38-35/h7,11,13-15,27-28,36H,2-6,8-10,12,16-26H2,1H3
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2.57E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane


J Med Chem 54: 5858-67 (2011)


Article DOI: 10.1021/jm200591t
BindingDB Entry DOI: 10.7270/Q2KK9C5Z
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50351989
PNG
(CHEMBL1822596)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCN(CCCCCCNS(=O)(=O)c4cccc5c(cccc45)N(C)C)CC3)CCCc12
Show InChI InChI=1S/C41H61N5O3S/c1-43(2)39-19-9-18-38-36(39)16-11-21-41(38)50(47,48)42-24-6-4-5-7-25-44-27-22-34(23-28-44)46-31-29-45(30-32-46)26-12-14-33-13-8-17-37-35(33)15-10-20-40(37)49-3/h9-11,15-16,18-21,33-34,42H,4-8,12-14,17,22-32H2,1-3H3
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>5.00E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane


J Med Chem 54: 5858-67 (2011)


Article DOI: 10.1021/jm200591t
BindingDB Entry DOI: 10.7270/Q2KK9C5Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%