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PubMed code 21115248

Compile data set for download or QSAR
Found 11 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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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PubMed
0.75n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50334060
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-((S)-2-amino...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C26H35NO8/c1-13(2)19(27)24(31)34-17-10-16(22(29)32-5)25(3)8-6-15-23(30)35-18(14-7-9-33-12-14)11-26(15,4)21(25)20(17)28/h7,9,12-13,15-19,21H,6,8,10-11,27H2,1-5H3/t15-,16-,17-,18-,19-,21-,25-,26-/m0/s1
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42n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50334059
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-((S)-2-amino...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C24H31NO8/c1-12(25)20(27)32-16-9-15(21(28)30-4)23(2)7-5-14-22(29)33-17(13-6-8-31-11-13)10-24(14,3)19(23)18(16)26/h6,8,11-12,14-17,19H,5,7,9-10,25H2,1-4H3/t12-,14-,15-,16-,17-,19-,23-,24-/m0/s1
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3.78E+3n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50334059
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-((S)-2-amino...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C24H31NO8/c1-12(25)20(27)32-16-9-15(21(28)30-4)23(2)7-5-14-22(29)33-17(13-6-8-31-11-13)10-24(14,3)19(23)18(16)26/h6,8,11-12,14-17,19H,5,7,9-10,25H2,1-4H3/t12-,14-,15-,16-,17-,19-,23-,24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50334060
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-((S)-2-amino...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C26H35NO8/c1-13(2)19(27)24(31)34-17-10-16(22(29)32-5)25(3)8-6-15-23(30)35-18(14-7-9-33-12-14)11-26(15,4)21(25)20(17)28/h7,9,12-13,15-19,21H,6,8,10-11,27H2,1-5H3/t15-,16-,17-,18-,19-,21-,25-,26-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50334060
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-((S)-2-amino...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C26H35NO8/c1-13(2)19(27)24(31)34-17-10-16(22(29)32-5)25(3)8-6-15-23(30)35-18(14-7-9-33-12-14)11-26(15,4)21(25)20(17)28/h7,9,12-13,15-19,21H,6,8,10-11,27H2,1-5H3/t15-,16-,17-,18-,19-,21-,25-,26-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50334059
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-((S)-2-amino...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C24H31NO8/c1-12(25)20(27)32-16-9-15(21(28)30-4)23(2)7-5-14-22(29)33-17(13-6-8-31-11-13)10-24(14,3)19(23)18(16)26/h6,8,11-12,14-17,19H,5,7,9-10,25H2,1-4H3/t12-,14-,15-,16-,17-,19-,23-,24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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PubMed
n/an/an/an/a 0.200n/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50334060
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-((S)-2-amino...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C26H35NO8/c1-13(2)19(27)24(31)34-17-10-16(22(29)32-5)25(3)8-6-15-23(30)35-18(14-7-9-33-12-14)11-26(15,4)21(25)20(17)28/h7,9,12-13,15-19,21H,6,8,10-11,27H2,1-5H3/t15-,16-,17-,18-,19-,21-,25-,26-/m0/s1
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n/an/an/an/a 213n/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 160-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.046
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%