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PubMed code 22680612

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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50095155
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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13n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from kappa-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50393705
PNG
(CHEMBL2158990)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C50H63N7O17/c51-45(68)31(19-25-7-2-1-3-8-25)54-46(69)32(21-27-22-52-30-10-5-4-9-29(27)30)55-47(70)34-11-6-18-57(34)49(71)33(20-26-12-14-28(60)15-13-26)53-37(61)16-17-38(62)56-48-42(66)41(65)44(36(24-59)72-48)74-50-43(67)40(64)39(63)35(23-58)73-50/h1-5,7-10,12-15,22,31-36,39-44,48,50,52,58-60,63-67H,6,11,16-21,23-24H2,(H2,51,68)(H,53,61)(H,54,69)(H,55,70)(H,56,62)/t31-,32-,33-,34-,35+,36+,39-,40-,41+,42+,43+,44+,48+,50-/m0/s1
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15n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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295n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50393705
PNG
(CHEMBL2158990)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C50H63N7O17/c51-45(68)31(19-25-7-2-1-3-8-25)54-46(69)32(21-27-22-52-30-10-5-4-9-29(27)30)55-47(70)34-11-6-18-57(34)49(71)33(20-26-12-14-28(60)15-13-26)53-37(61)16-17-38(62)56-48-42(66)41(65)44(36(24-59)72-48)74-50-43(67)40(64)39(63)35(23-58)73-50/h1-5,7-10,12-15,22,31-36,39-44,48,50,52,58-60,63-67H,6,11,16-21,23-24H2,(H2,51,68)(H,53,61)(H,54,69)(H,55,70)(H,56,62)/t31-,32-,33-,34-,35+,36+,39-,40-,41+,42+,43+,44+,48+,50-/m0/s1
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1.57E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from kappa-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50095155
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
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2.05E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from kappa-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50095155
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
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2.77E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50393705
PNG
(CHEMBL2158990)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C50H63N7O17/c51-45(68)31(19-25-7-2-1-3-8-25)54-46(69)32(21-27-22-52-30-10-5-4-9-29(27)30)55-47(70)34-11-6-18-57(34)49(71)33(20-26-12-14-28(60)15-13-26)53-37(61)16-17-38(62)56-48-42(66)41(65)44(36(24-59)72-48)74-50-43(67)40(64)39(63)35(23-58)73-50/h1-5,7-10,12-15,22,31-36,39-44,48,50,52,58-60,63-67H,6,11,16-21,23-24H2,(H2,51,68)(H,53,61)(H,54,69)(H,55,70)(H,56,62)/t31-,32-,33-,34-,35+,36+,39-,40-,41+,42+,43+,44+,48+,50-/m0/s1
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4.75E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50095155
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50393705
PNG
(CHEMBL2158990)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C50H63N7O17/c51-45(68)31(19-25-7-2-1-3-8-25)54-46(69)32(21-27-22-52-30-10-5-4-9-29(27)30)55-47(70)34-11-6-18-57(34)49(71)33(20-26-12-14-28(60)15-13-26)53-37(61)16-17-38(62)56-48-42(66)41(65)44(36(24-59)72-48)74-50-43(67)40(64)39(63)35(23-58)73-50/h1-5,7-10,12-15,22,31-36,39-44,48,50,52,58-60,63-67H,6,11,16-21,23-24H2,(H2,51,68)(H,53,61)(H,54,69)(H,55,70)(H,56,62)/t31-,32-,33-,34-,35+,36+,39-,40-,41+,42+,43+,44+,48+,50-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at mu-opioid receptor in human SH-SY5Y cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by immun...


J Med Chem 55: 5859-67 (2012)


Article DOI: 10.1021/jm300418d
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%