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PubMed code 23022277

Compile data set for download or QSAR
Found 13 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))		BDBM50394197
PNG
(CHEMBL2158957)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C56H70N10O9S/c1-34(2)27-44(52(71)62-43(50(58)69)24-26-76-3)61-49(68)33-60-51(70)45(29-35-13-6-4-7-14-35)63-53(72)46(30-36-15-8-5-9-16-36)64-54(73)47(31-38-32-59-42-18-11-10-17-40(38)42)65-55(74)48-19-12-25-66(48)56(75)41(57)28-37-20-22-39(67)23-21-37/h4-11,13-18,20-23,32,34,41,43-48,59,67H,12,19,24-31,33,57H2,1-3H3,(H2,58,69)(H,60,70)(H,61,68)(H,62,71)(H,63,72)(H,64,73)(H,65,74)/t41-,43-,44-,45-,46-,47-,48-/m0/s1
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 0.730n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
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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 0.760n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50394199
PNG
(CHEMBL2158955)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C47H61N9O8S/c1-28(2)22-37(44(61)53-36(42(49)59)19-21-65-3)52-41(58)27-51-43(60)38(24-29-10-5-4-6-11-29)54-45(62)39(25-31-26-50-35-13-8-7-12-33(31)35)55-46(63)40-14-9-20-56(40)47(64)34(48)23-30-15-17-32(57)18-16-30/h4-8,10-13,15-18,26,28,34,36-40,50,57H,9,14,19-25,27,48H2,1-3H3,(H2,49,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,55,63)/t34-,36-,37-,38-,39-,40-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50394196
PNG
(CHEMBL2158958)
Show SMILES CCCCCCCCC(N)C(=O)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(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O |r|
Show InChI InChI=1S/C66H89N11O10S/c1-5-6-7-8-9-16-25-49(67)60(81)76-56(38-45-28-30-47(78)31-29-45)66(87)77-33-19-27-57(77)65(86)75-55(39-46-40-69-50-26-18-17-24-48(46)50)64(85)74-54(37-44-22-14-11-15-23-44)63(84)73-53(36-43-20-12-10-13-21-43)61(82)70-41-58(79)71-52(35-42(2)3)62(83)72-51(59(68)80)32-34-88-4/h10-15,17-18,20-24,26,28-31,40,42,49,51-57,69,78H,5-9,16,19,25,27,32-39,41,67H2,1-4H3,(H2,68,80)(H,70,82)(H,71,79)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,81)/t49?,51-,52-,53-,54-,55-,56-,57-/m0/s1
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 3.90n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50394198
PNG
(CHEMBL2158956)
Show SMILES CCCCCCCCC(N)C(=O)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(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O |r|
Show InChI InChI=1S/C57H80N10O9S/c1-5-6-7-8-9-13-20-42(58)52(71)66-48(32-38-23-25-40(68)26-24-38)57(76)67-28-16-22-49(67)56(75)65-47(33-39-34-60-43-21-15-14-19-41(39)43)55(74)64-46(31-37-17-11-10-12-18-37)53(72)61-35-50(69)62-45(30-36(2)3)54(73)63-44(51(59)70)27-29-77-4/h10-12,14-15,17-19,21,23-26,34,36,42,44-49,60,68H,5-9,13,16,20,22,27-33,35,58H2,1-4H3,(H2,59,70)(H,61,72)(H,62,69)(H,63,73)(H,64,74)(H,65,75)(H,66,71)/t42?,44-,45-,46-,47-,48-,49-/m0/s1
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 132n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50394196
PNG
(CHEMBL2158958)
Show SMILES CCCCCCCCC(N)C(=O)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(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O |r|
Show InChI InChI=1S/C66H89N11O10S/c1-5-6-7-8-9-16-25-49(67)60(81)76-56(38-45-28-30-47(78)31-29-45)66(87)77-33-19-27-57(77)65(86)75-55(39-46-40-69-50-26-18-17-24-48(46)50)64(85)74-54(37-44-22-14-11-15-23-44)63(84)73-53(36-43-20-12-10-13-21-43)61(82)70-41-58(79)71-52(35-42(2)3)62(83)72-51(59(68)80)32-34-88-4/h10-15,17-18,20-24,26,28-31,40,42,49,51-57,69,78H,5-9,16,19,25,27,32-39,41,67H2,1-4H3,(H2,68,80)(H,70,82)(H,71,79)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,81)/t49?,51-,52-,53-,54-,55-,56-,57-/m0/s1
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PubMed
 1.23E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50394197
PNG
(CHEMBL2158957)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C56H70N10O9S/c1-34(2)27-44(52(71)62-43(50(58)69)24-26-76-3)61-49(68)33-60-51(70)45(29-35-13-6-4-7-14-35)63-53(72)46(30-36-15-8-5-9-16-36)64-54(73)47(31-38-32-59-42-18-11-10-17-40(38)42)65-55(74)48-19-12-25-66(48)56(75)41(57)28-37-20-22-39(67)23-21-37/h4-11,13-18,20-23,32,34,41,43-48,59,67H,12,19,24-31,33,57H2,1-3H3,(H2,58,69)(H,60,70)(H,61,68)(H,62,71)(H,63,72)(H,64,73)(H,65,74)/t41-,43-,44-,45-,46-,47-,48-/m0/s1
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 1.56E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50394199
PNG
(CHEMBL2158955)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C47H61N9O8S/c1-28(2)22-37(44(61)53-36(42(49)59)19-21-65-3)52-41(58)27-51-43(60)38(24-29-10-5-4-6-11-29)54-45(62)39(25-31-26-50-35-13-8-7-12-33(31)35)55-46(63)40-14-9-20-56(40)47(64)34(48)23-30-15-17-32(57)18-16-30/h4-8,10-13,15-18,26,28,34,36-40,50,57H,9,14,19-25,27,48H2,1-3H3,(H2,49,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,55,63)/t34-,36-,37-,38-,39-,40-/m0/s1
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 1.98E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50394198
PNG
(CHEMBL2158956)
Show SMILES CCCCCCCCC(N)C(=O)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(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O |r|
Show InChI InChI=1S/C57H80N10O9S/c1-5-6-7-8-9-13-20-42(58)52(71)66-48(32-38-23-25-40(68)26-24-38)57(76)67-28-16-22-49(67)56(75)65-47(33-39-34-60-43-21-15-14-19-41(39)43)55(74)64-46(31-37-17-11-10-12-18-37)53(72)61-35-50(69)62-45(30-36(2)3)54(73)63-44(51(59)70)27-29-77-4/h10-12,14-15,17-19,21,23-26,34,36,42,44-49,60,68H,5-9,13,16,20,22,27-33,35,58H2,1-4H3,(H2,59,70)(H,61,72)(H,62,69)(H,63,73)(H,64,74)(H,65,75)(H,66,71)/t42?,44-,45-,46-,47-,48-,49-/m0/s1
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 2.25E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
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 DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
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 3.20n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at MOP receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50394197
PNG
(CHEMBL2158957)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C56H70N10O9S/c1-34(2)27-44(52(71)62-43(50(58)69)24-26-76-3)61-49(68)33-60-51(70)45(29-35-13-6-4-7-14-35)63-53(72)46(30-36-15-8-5-9-16-36)64-54(73)47(31-38-32-59-42-18-11-10-17-40(38)42)65-55(74)48-19-12-25-66(48)56(75)41(57)28-37-20-22-39(67)23-21-37/h4-11,13-18,20-23,32,34,41,43-48,59,67H,12,19,24-31,33,57H2,1-3H3,(H2,58,69)(H,60,70)(H,61,68)(H,62,71)(H,63,72)(H,64,73)(H,65,74)/t41-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at MOP receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50394196
PNG
(CHEMBL2158958)
Show SMILES CCCCCCCCC(N)C(=O)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(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O |r|
Show InChI InChI=1S/C66H89N11O10S/c1-5-6-7-8-9-16-25-49(67)60(81)76-56(38-45-28-30-47(78)31-29-45)66(87)77-33-19-27-57(77)65(86)75-55(39-46-40-69-50-26-18-17-24-48(46)50)64(85)74-54(37-44-22-14-11-15-23-44)63(84)73-53(36-43-20-12-10-13-21-43)61(82)70-41-58(79)71-52(35-42(2)3)62(83)72-51(59(68)80)32-34-88-4/h10-15,17-18,20-24,26,28-31,40,42,49,51-57,69,78H,5-9,16,19,25,27,32-39,41,67H2,1-4H3,(H2,68,80)(H,70,82)(H,71,79)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,81)/t49?,51-,52-,53-,54-,55-,56-,57-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at MOP receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins

Bioorg Med Chem 20: 6335-43 (2012)


Article DOI: 10.1016/j.bmc.2012.09.003
BindingDB Entry DOI: 10.7270/Q2JS9RJ6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%