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PubMed code 18403056

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
Mu-type opioid receptor


(Macaca mulatta)
BDBM50013847
PNG
(CHEMBL312040 | Etonitazene | {2-[2-(4-Ethoxy-benzy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
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PubMed
0.0100n/an/an/an/an/an/an/an/a



Universit£t des Saarlandes

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor in rhesus monkey brain membrane in presence of Na+ ions


Eur J Med Chem 43: 2307-15 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.011
BindingDB Entry DOI: 10.7270/Q2Z60Q02
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Macaca mulatta)
BDBM50013847
PNG
(CHEMBL312040 | Etonitazene | {2-[2-(4-Ethoxy-benzy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
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PubMed
0.0200n/an/an/an/an/an/an/an/a



Universit£t des Saarlandes

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor in rhesus monkey brain membrane in absence of Na+ ions


Eur J Med Chem 43: 2307-15 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.011
BindingDB Entry DOI: 10.7270/Q2Z60Q02
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Universit£t des Saarlandes

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor in rat brain membrane


Eur J Med Chem 43: 2307-15 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.011
BindingDB Entry DOI: 10.7270/Q2Z60Q02
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50221416
PNG
(22-methyl-(2S,13R)-14-oxa-11,22-diazaheptacyclo[13...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O |r|
Show InChI InChI=1S/C23H22N2O3/c1-25-9-8-22-18-12-6-7-16(26)20(18)28-21(22)19-14(11-23(22,27)17(25)10-12)13-4-2-3-5-15(13)24-19/h2-7,17,21,24,26-27H,8-11H2,1H3/t17-,21+,22+,23-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Universit£t des Saarlandes

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor in rat brain membrane


Eur J Med Chem 43: 2307-15 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.011
BindingDB Entry DOI: 10.7270/Q2Z60Q02
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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27n/an/an/an/an/an/an/an/a



Universit£t des Saarlandes

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor in rat brain membrane


Eur J Med Chem 43: 2307-15 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.011
BindingDB Entry DOI: 10.7270/Q2Z60Q02
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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30n/an/an/an/an/an/an/an/a



Universit£t des Saarlandes

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor in rat brain membrane


Eur J Med Chem 43: 2307-15 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.011
BindingDB Entry DOI: 10.7270/Q2Z60Q02
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50221416
PNG
(22-methyl-(2S,13R)-14-oxa-11,22-diazaheptacyclo[13...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O |r|
Show InChI InChI=1S/C23H22N2O3/c1-25-9-8-22-18-12-6-7-16(26)20(18)28-21(22)19-14(11-23(22,27)17(25)10-12)13-4-2-3-5-15(13)24-19/h2-7,17,21,24,26-27H,8-11H2,1H3/t17-,21+,22+,23-/m1/s1
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66n/an/an/an/an/an/an/an/a



Universit£t des Saarlandes

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor in rat brain membrane


Eur J Med Chem 43: 2307-15 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.011
BindingDB Entry DOI: 10.7270/Q2Z60Q02
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50221416
PNG
(22-methyl-(2S,13R)-14-oxa-11,22-diazaheptacyclo[13...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O |r|
Show InChI InChI=1S/C23H22N2O3/c1-25-9-8-22-18-12-6-7-16(26)20(18)28-21(22)19-14(11-23(22,27)17(25)10-12)13-4-2-3-5-15(13)24-19/h2-7,17,21,24,26-27H,8-11H2,1H3/t17-,21+,22+,23-/m1/s1
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2.17E+3n/an/an/an/an/an/an/an/a



Universit£t des Saarlandes

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor in rat brain membrane


Eur J Med Chem 43: 2307-15 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.011
BindingDB Entry DOI: 10.7270/Q2Z60Q02
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%