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PubMed code 19634902

Compile data set for download or QSAR
Found 55 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))
BDBM50135806
PNG
(CHEMBL147511 | MCL-144 | di[17-cyclobutylmethyl-(1...)
Show SMILES O=C(CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1
Show InChI InChI=1S/C52H72N2O4/c55-49(57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-13-11-14-37)19-5-3-1-2-4-6-20-50(56)58-42-24-22-40-32-48-44-18-8-10-26-52(44,46(40)34-42)28-30-54(48)36-38-15-12-16-38/h21-24,33-34,37-38,43-44,47-48H,1-20,25-32,35-36H2/t43-,44-,47+,48+,51+,52+/m0/s1
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0.0490n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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0.0790n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135806
PNG
(CHEMBL147511 | MCL-144 | di[17-cyclobutylmethyl-(1...)
Show SMILES O=C(CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1
Show InChI InChI=1S/C52H72N2O4/c55-49(57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-13-11-14-37)19-5-3-1-2-4-6-20-50(56)58-42-24-22-40-32-48-44-18-8-10-26-52(44,46(40)34-42)28-30-54(48)36-38-15-12-16-38/h21-24,33-34,37-38,43-44,47-48H,1-20,25-32,35-36H2/t43-,44-,47+,48+,51+,52+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300380
PNG
((1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7....)
Show SMILES C=CCN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc5CC6[C@@H]7CCCC[C@]7(CCN6CC6CCC6)c5c2)c(O4)c31 |r,THB:34:35:38:44.45.46,53:52:38:44.45.46|
Show InChI InChI=1S/C50H66N2O5/c1-2-27-51-29-26-50-39-16-12-17-44(50)57-48-43(23-21-36(47(48)50)31-42(39)51)56-46(54)19-8-6-4-3-5-7-18-45(53)55-37-22-20-35-30-41-38-15-9-10-24-49(38,40(35)32-37)25-28-52(41)33-34-13-11-14-34/h2,20-23,32,34,38-39,41-42,44H,1,3-19,24-31,33H2/t38-,39-,41?,42+,44-,49+,50+/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300372
PNG
(10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetra...)
Show SMILES OC(=O)CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C31H45NO4/c33-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-32(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2,(H,33,34)/t26-,28+,31+/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300373
PNG
(2,9-Dimethyldecanedioic Acid 10-((-)-N-Cyclobutylm...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C33H49NO4/c1-23(31(35)36)10-5-3-4-6-11-24(2)32(37)38-27-16-15-26-20-30-28-14-7-8-17-33(28,29(26)21-27)18-19-34(30)22-25-12-9-13-25/h15-16,21,23-25,28,30H,3-14,17-20,22H2,1-2H3,(H,35,36)/t23?,24?,28-,30+,33+/m0/s1
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0.420n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300380
PNG
((1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7....)
Show SMILES C=CCN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc5CC6[C@@H]7CCCC[C@]7(CCN6CC6CCC6)c5c2)c(O4)c31 |r,THB:34:35:38:44.45.46,53:52:38:44.45.46|
Show InChI InChI=1S/C50H66N2O5/c1-2-27-51-29-26-50-39-16-12-17-44(50)57-48-43(23-21-36(47(48)50)31-42(39)51)56-46(54)19-8-6-4-3-5-7-18-45(53)55-37-22-20-35-30-41-38-15-9-10-24-49(38,40(35)32-37)25-28-52(41)33-34-13-11-14-34/h2,20-23,32,34,38-39,41-42,44H,1,3-19,24-31,33H2/t38-,39-,41?,42+,44-,49+,50+/m0/s1
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0.430n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300373
PNG
(2,9-Dimethyldecanedioic Acid 10-((-)-N-Cyclobutylm...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C33H49NO4/c1-23(31(35)36)10-5-3-4-6-11-24(2)32(37)38-27-16-15-26-20-30-28-14-7-8-17-33(28,29(26)21-27)18-19-34(30)22-25-12-9-13-25/h15-16,21,23-25,28,30H,3-14,17-20,22H2,1-2H3,(H,35,36)/t23?,24?,28-,30+,33+/m0/s1
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0.460n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300378
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,2,9,9-T...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C56H80N2O4/c1-53(2,51(59)61-43-23-21-41-33-49-45-19-7-11-27-55(45,47(41)35-43)29-31-57(49)37-39-15-13-16-39)25-9-5-6-10-26-54(3,4)52(60)62-44-24-22-42-34-50-46-20-8-12-28-56(46,48(42)36-44)30-32-58(50)38-40-17-14-18-40/h21-24,35-36,39-40,45-46,49-50H,5-20,25-34,37-38H2,1-4H3/t45-,46-,49+,50+,55+,56+/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300378
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,2,9,9-T...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C56H80N2O4/c1-53(2,51(59)61-43-23-21-41-33-49-45-19-7-11-27-55(45,47(41)35-43)29-31-57(49)37-39-15-13-16-39)25-9-5-6-10-26-54(3,4)52(60)62-44-24-22-42-34-50-46-20-8-12-28-56(46,48(42)36-44)30-32-58(50)38-40-17-14-18-40/h21-24,35-36,39-40,45-46,49-50H,5-20,25-34,37-38H2,1-4H3/t45-,46-,49+,50+,55+,56+/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300377
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,9-Dimet...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C54H76N2O4/c1-37(51(57)59-43-23-21-41-31-49-45-19-7-9-25-53(45,47(41)33-43)27-29-55(49)35-39-15-11-16-39)13-5-3-4-6-14-38(2)52(58)60-44-24-22-42-32-50-46-20-8-10-26-54(46,48(42)34-44)28-30-56(50)36-40-17-12-18-40/h21-24,33-34,37-40,45-46,49-50H,3-20,25-32,35-36H2,1-2H3/t37?,38?,45-,46-,49+,50+,53+,54+/m0/s1
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0.620n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300372
PNG
(10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetra...)
Show SMILES OC(=O)CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C31H45NO4/c33-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-32(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2,(H,33,34)/t26-,28+,31+/m0/s1
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0.710n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300374
PNG
(CHEMBL566762 | Methyl 17-((-)-N-Cyclobutylmethyl)m...)
Show SMILES COC(=O)C(C)CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C34H51NO4/c1-24(32(36)38-3)11-6-4-5-7-12-25(2)33(37)39-28-17-16-27-21-31-29-15-8-9-18-34(29,30(27)22-28)19-20-35(31)23-26-13-10-14-26/h16-17,22,24-26,29,31H,4-15,18-21,23H2,1-3H3/t24?,25?,29-,31+,34+/m0/s1
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0.940n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300377
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,9-Dimet...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C54H76N2O4/c1-37(51(57)59-43-23-21-41-31-49-45-19-7-9-25-53(45,47(41)33-43)27-29-55(49)35-39-15-11-16-39)13-5-3-4-6-14-38(2)52(58)60-44-24-22-42-32-50-46-20-8-10-26-54(46,48(42)34-44)28-30-56(50)36-40-17-12-18-40/h21-24,33-34,37-40,45-46,49-50H,3-20,25-32,35-36H2,1-2H3/t37?,38?,45-,46-,49+,50+,53+,54+/m0/s1
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0.950n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300374
PNG
(CHEMBL566762 | Methyl 17-((-)-N-Cyclobutylmethyl)m...)
Show SMILES COC(=O)C(C)CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C34H51NO4/c1-24(32(36)38-3)11-6-4-5-7-12-25(2)33(37)39-28-17-16-27-21-31-29-15-8-9-18-34(29,30(27)22-28)19-20-35(31)23-26-13-10-14-26/h16-17,22,24-26,29,31H,4-15,18-21,23H2,1-3H3/t24?,25?,29-,31+,34+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300379
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,7-Dimet...)
Show SMILES CC(CCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C52H72N2O4/c1-35(49(55)57-41-21-19-39-29-47-43-17-5-7-23-51(43,45(39)31-41)25-27-53(47)33-37-13-9-14-37)11-3-4-12-36(2)50(56)58-42-22-20-40-30-48-44-18-6-8-24-52(44,46(40)32-42)26-28-54(48)34-38-15-10-16-38/h19-22,31-32,35-38,43-44,47-48H,3-18,23-30,33-34H2,1-2H3/t35?,36?,43-,44-,47+,48+,51+,52+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300379
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,7-Dimet...)
Show SMILES CC(CCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C52H72N2O4/c1-35(49(55)57-41-21-19-39-29-47-43-17-5-7-23-51(43,45(39)31-41)25-27-53(47)33-37-13-9-14-37)11-3-4-12-36(2)50(56)58-42-22-20-40-30-48-44-18-6-8-24-52(44,46(40)32-42)26-28-54(48)34-38-15-10-16-38/h19-22,31-32,35-38,43-44,47-48H,3-18,23-30,33-34H2,1-2H3/t35?,36?,43-,44-,47+,48+,51+,52+/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300381
PNG
((5alpha)-17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphi...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2CC3[C@@H]4CCC[C@@H]5Oc1c2[C@]45CCN3CC=C)C(=O)Oc1ccc2CC3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:58:57:43:49.50.51,THB:25:26:19:28.29.30,15:16:19:28.29.30|
Show InChI InChI=1S/C52H70N2O5/c1-4-27-53-29-26-52-41-18-12-19-46(52)59-48-45(23-21-38(47(48)52)31-44(41)53)58-50(56)35(3)14-8-6-5-7-13-34(2)49(55)57-39-22-20-37-30-43-40-17-9-10-24-51(40,42(37)32-39)25-28-54(43)33-36-15-11-16-36/h4,20-23,32,34-36,40-41,43-44,46H,1,5-19,24-31,33H2,2-3H3/t34?,35?,40-,41-,43?,44?,46-,51+,52+/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300381
PNG
((5alpha)-17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphi...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2CC3[C@@H]4CCC[C@@H]5Oc1c2[C@]45CCN3CC=C)C(=O)Oc1ccc2CC3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:58:57:43:49.50.51,THB:25:26:19:28.29.30,15:16:19:28.29.30|
Show InChI InChI=1S/C52H70N2O5/c1-4-27-53-29-26-52-41-18-12-19-46(52)59-48-45(23-21-38(47(48)52)31-44(41)53)58-50(56)35(3)14-8-6-5-7-13-34(2)49(55)57-39-22-20-37-30-43-40-17-9-10-24-51(40,42(37)32-39)25-28-54(43)33-36-15-11-16-36/h4,20-23,32,34-36,40-41,43-44,46H,1,5-19,24-31,33H2,2-3H3/t34?,35?,40-,41-,43?,44?,46-,51+,52+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50135806
PNG
(CHEMBL147511 | MCL-144 | di[17-cyclobutylmethyl-(1...)
Show SMILES O=C(CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1
Show InChI InChI=1S/C52H72N2O4/c55-49(57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-13-11-14-37)19-5-3-1-2-4-6-20-50(56)58-42-24-22-40-32-48-44-18-8-10-26-52(44,46(40)34-42)28-30-54(48)36-38-15-12-16-38/h21-24,33-34,37-38,43-44,47-48H,1-20,25-32,35-36H2/t43-,44-,47+,48+,51+,52+/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300376
PNG
(Benzyl 17-((-)-N-Cyclobutylmethyl)morphinan-3-yl 2...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C42H59NO4/c1-40(2,38(44)46-30-32-15-8-7-9-16-32)22-11-5-6-12-23-41(3,4)39(45)47-34-21-20-33-27-37-35-19-10-13-24-42(35,36(33)28-34)25-26-43(37)29-31-17-14-18-31/h7-9,15-16,20-21,28,31,35,37H,5-6,10-14,17-19,22-27,29-30H2,1-4H3/t35-,37+,42+/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300376
PNG
(Benzyl 17-((-)-N-Cyclobutylmethyl)morphinan-3-yl 2...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C42H59NO4/c1-40(2,38(44)46-30-32-15-8-7-9-16-32)22-11-5-6-12-23-41(3,4)39(45)47-34-21-20-33-27-37-35-19-10-13-24-42(35,36(33)28-34)25-26-43(37)29-31-17-14-18-31/h7-9,15-16,20-21,28,31,35,37H,5-6,10-14,17-19,22-27,29-30H2,1-4H3/t35-,37+,42+/m0/s1
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8.60n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300378
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,2,9,9-T...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C56H80N2O4/c1-53(2,51(59)61-43-23-21-41-33-49-45-19-7-11-27-55(45,47(41)35-43)29-31-57(49)37-39-15-13-16-39)25-9-5-6-10-26-54(3,4)52(60)62-44-24-22-42-34-50-46-20-8-12-28-56(46,48(42)36-44)30-32-58(50)38-40-17-14-18-40/h21-24,35-36,39-40,45-46,49-50H,5-20,25-34,37-38H2,1-4H3/t45-,46-,49+,50+,55+,56+/m0/s1
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15n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300372
PNG
(10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetra...)
Show SMILES OC(=O)CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C31H45NO4/c33-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-32(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2,(H,33,34)/t26-,28+,31+/m0/s1
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18n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300375
PNG
(2,2,9,9-Tetramethyldecanedioic Acid 10-((-)-N-Cycl...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C35H53NO4/c1-33(2,31(37)38)17-8-5-6-9-18-34(3,4)32(39)40-27-16-15-26-22-30-28-14-7-10-19-35(28,29(26)23-27)20-21-36(30)24-25-12-11-13-25/h15-16,23,25,28,30H,5-14,17-22,24H2,1-4H3,(H,37,38)/t28-,30+,35+/m0/s1
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18n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300373
PNG
(2,9-Dimethyldecanedioic Acid 10-((-)-N-Cyclobutylm...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C33H49NO4/c1-23(31(35)36)10-5-3-4-6-11-24(2)32(37)38-27-16-15-26-20-30-28-14-7-8-17-33(28,29(26)21-27)18-19-34(30)22-25-12-9-13-25/h15-16,21,23-25,28,30H,3-14,17-20,22H2,1-2H3,(H,35,36)/t23?,24?,28-,30+,33+/m0/s1
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20n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300377
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,9-Dimet...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C54H76N2O4/c1-37(51(57)59-43-23-21-41-31-49-45-19-7-9-25-53(45,47(41)33-43)27-29-55(49)35-39-15-11-16-39)13-5-3-4-6-14-38(2)52(58)60-44-24-22-42-32-50-46-20-8-10-26-54(46,48(42)34-44)28-30-56(50)36-40-17-12-18-40/h21-24,33-34,37-40,45-46,49-50H,3-20,25-32,35-36H2,1-2H3/t37?,38?,45-,46-,49+,50+,53+,54+/m0/s1
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37n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300380
PNG
((1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7....)
Show SMILES C=CCN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc5CC6[C@@H]7CCCC[C@]7(CCN6CC6CCC6)c5c2)c(O4)c31 |r,THB:34:35:38:44.45.46,53:52:38:44.45.46|
Show InChI InChI=1S/C50H66N2O5/c1-2-27-51-29-26-50-39-16-12-17-44(50)57-48-43(23-21-36(47(48)50)31-42(39)51)56-46(54)19-8-6-4-3-5-7-18-45(53)55-37-22-20-35-30-41-38-15-9-10-24-49(38,40(35)32-37)25-28-52(41)33-34-13-11-14-34/h2,20-23,32,34,38-39,41-42,44H,1,3-19,24-31,33H2/t38-,39-,41?,42+,44-,49+,50+/m0/s1
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39n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300374
PNG
(CHEMBL566762 | Methyl 17-((-)-N-Cyclobutylmethyl)m...)
Show SMILES COC(=O)C(C)CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C34H51NO4/c1-24(32(36)38-3)11-6-4-5-7-12-25(2)33(37)39-28-17-16-27-21-31-29-15-8-9-18-34(29,30(27)22-28)19-20-35(31)23-26-13-10-14-26/h16-17,22,24-26,29,31H,4-15,18-21,23H2,1-3H3/t24?,25?,29-,31+,34+/m0/s1
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42n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300375
PNG
(2,2,9,9-Tetramethyldecanedioic Acid 10-((-)-N-Cycl...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C35H53NO4/c1-33(2,31(37)38)17-8-5-6-9-18-34(3,4)32(39)40-27-16-15-26-22-30-28-14-7-10-19-35(28,29(26)23-27)20-21-36(30)24-25-12-11-13-25/h15-16,23,25,28,30H,5-14,17-22,24H2,1-4H3,(H,37,38)/t28-,30+,35+/m0/s1
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47n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300379
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,7-Dimet...)
Show SMILES CC(CCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C52H72N2O4/c1-35(49(55)57-41-21-19-39-29-47-43-17-5-7-23-51(43,45(39)31-41)25-27-53(47)33-37-13-9-14-37)11-3-4-12-36(2)50(56)58-42-22-20-40-30-48-44-18-6-8-24-52(44,46(40)32-42)26-28-54(48)34-38-15-10-16-38/h19-22,31-32,35-38,43-44,47-48H,3-18,23-30,33-34H2,1-2H3/t35?,36?,43-,44-,47+,48+,51+,52+/m0/s1
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50n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300381
PNG
((5alpha)-17-Allyl-14-hydroxy-6-oxo-4,5-epoxymorphi...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2CC3[C@@H]4CCC[C@@H]5Oc1c2[C@]45CCN3CC=C)C(=O)Oc1ccc2CC3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:58:57:43:49.50.51,THB:25:26:19:28.29.30,15:16:19:28.29.30|
Show InChI InChI=1S/C52H70N2O5/c1-4-27-53-29-26-52-41-18-12-19-46(52)59-48-45(23-21-38(47(48)52)31-44(41)53)58-50(56)35(3)14-8-6-5-7-13-34(2)49(55)57-39-22-20-37-30-43-40-17-9-10-24-51(40,42(37)32-39)25-28-54(43)33-36-15-11-16-36/h4,20-23,32,34-36,40-41,43-44,46H,1,5-19,24-31,33H2,2-3H3/t34?,35?,40-,41-,43?,44?,46-,51+,52+/m0/s1
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130n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300376
PNG
(Benzyl 17-((-)-N-Cyclobutylmethyl)morphinan-3-yl 2...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C42H59NO4/c1-40(2,38(44)46-30-32-15-8-7-9-16-32)22-11-5-6-12-23-41(3,4)39(45)47-34-21-20-33-27-37-35-19-10-13-24-42(35,36(33)28-34)25-26-43(37)29-31-17-14-18-31/h7-9,15-16,20-21,28,31,35,37H,5-6,10-14,17-19,22-27,29-30H2,1-4H3/t35-,37+,42+/m0/s1
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210n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50300375
PNG
(2,2,9,9-Tetramethyldecanedioic Acid 10-((-)-N-Cycl...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C35H53NO4/c1-33(2,31(37)38)17-8-5-6-9-18-34(3,4)32(39)40-27-16-15-26-22-30-28-14-7-10-19-35(28,29(26)23-27)20-21-36(30)24-25-12-11-13-25/h15-16,23,25,28,30H,5-14,17-22,24H2,1-4H3,(H,37,38)/t28-,30+,35+/m0/s1
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390n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by liquid scintillation counting


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135806
PNG
(CHEMBL147511 | MCL-144 | di[17-cyclobutylmethyl-(1...)
Show SMILES O=C(CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1
Show InChI InChI=1S/C52H72N2O4/c55-49(57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-13-11-14-37)19-5-3-1-2-4-6-20-50(56)58-42-24-22-40-32-48-44-18-8-10-26-52(44,46(40)34-42)28-30-54(48)36-38-15-12-16-38/h21-24,33-34,37-38,43-44,47-48H,1-20,25-32,35-36H2/t43-,44-,47+,48+,51+,52+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300380
PNG
((1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7....)
Show SMILES C=CCN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc5CC6[C@@H]7CCCC[C@]7(CCN6CC6CCC6)c5c2)c(O4)c31 |r,THB:34:35:38:44.45.46,53:52:38:44.45.46|
Show InChI InChI=1S/C50H66N2O5/c1-2-27-51-29-26-50-39-16-12-17-44(50)57-48-43(23-21-36(47(48)50)31-42(39)51)56-46(54)19-8-6-4-3-5-7-18-45(53)55-37-22-20-35-30-41-38-15-9-10-24-49(38,40(35)32-37)25-28-52(41)33-34-13-11-14-34/h2,20-23,32,34,38-39,41-42,44H,1,3-19,24-31,33H2/t38-,39-,41?,42+,44-,49+,50+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300378
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,2,9,9-T...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C56H80N2O4/c1-53(2,51(59)61-43-23-21-41-33-49-45-19-7-11-27-55(45,47(41)35-43)29-31-57(49)37-39-15-13-16-39)25-9-5-6-10-26-54(3,4)52(60)62-44-24-22-42-34-50-46-20-8-12-28-56(46,48(42)36-44)30-32-58(50)38-40-17-14-18-40/h21-24,35-36,39-40,45-46,49-50H,5-20,25-34,37-38H2,1-4H3/t45-,46-,49+,50+,55+,56+/m0/s1
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n/an/a 81n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300377
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,9-Dimet...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C54H76N2O4/c1-37(51(57)59-43-23-21-41-31-49-45-19-7-9-25-53(45,47(41)33-43)27-29-55(49)35-39-15-11-16-39)13-5-3-4-6-14-38(2)52(58)60-44-24-22-42-32-50-46-20-8-10-26-54(46,48(42)34-44)28-30-56(50)36-40-17-12-18-40/h21-24,33-34,37-40,45-46,49-50H,3-20,25-32,35-36H2,1-2H3/t37?,38?,45-,46-,49+,50+,53+,54+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300373
PNG
(2,9-Dimethyldecanedioic Acid 10-((-)-N-Cyclobutylm...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C33H49NO4/c1-23(31(35)36)10-5-3-4-6-11-24(2)32(37)38-27-16-15-26-20-30-28-14-7-8-17-33(28,29(26)21-27)18-19-34(30)22-25-12-9-13-25/h15-16,21,23-25,28,30H,3-14,17-20,22H2,1-2H3,(H,35,36)/t23?,24?,28-,30+,33+/m0/s1
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n/an/an/an/a 13n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135806
PNG
(CHEMBL147511 | MCL-144 | di[17-cyclobutylmethyl-(1...)
Show SMILES O=C(CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1
Show InChI InChI=1S/C52H72N2O4/c55-49(57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-13-11-14-37)19-5-3-1-2-4-6-20-50(56)58-42-24-22-40-32-48-44-18-8-10-26-52(44,46(40)34-42)28-30-54(48)36-38-15-12-16-38/h21-24,33-34,37-38,43-44,47-48H,1-20,25-32,35-36H2/t43-,44-,47+,48+,51+,52+/m0/s1
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n/an/an/an/a 1.30n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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n/an/an/an/a 1.60n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300372
PNG
(10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetra...)
Show SMILES OC(=O)CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C31H45NO4/c33-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-32(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2,(H,33,34)/t26-,28+,31+/m0/s1
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n/an/an/an/a 2.80n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300380
PNG
((1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7....)
Show SMILES C=CCN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc5CC6[C@@H]7CCCC[C@]7(CCN6CC6CCC6)c5c2)c(O4)c31 |r,THB:34:35:38:44.45.46,53:52:38:44.45.46|
Show InChI InChI=1S/C50H66N2O5/c1-2-27-51-29-26-50-39-16-12-17-44(50)57-48-43(23-21-36(47(48)50)31-42(39)51)56-46(54)19-8-6-4-3-5-7-18-45(53)55-37-22-20-35-30-41-38-15-9-10-24-49(38,40(35)32-37)25-28-52(41)33-34-13-11-14-34/h2,20-23,32,34,38-39,41-42,44H,1,3-19,24-31,33H2/t38-,39-,41?,42+,44-,49+,50+/m0/s1
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n/an/an/an/a 1.60n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50135806
PNG
(CHEMBL147511 | MCL-144 | di[17-cyclobutylmethyl-(1...)
Show SMILES O=C(CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1
Show InChI InChI=1S/C52H72N2O4/c55-49(57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-13-11-14-37)19-5-3-1-2-4-6-20-50(56)58-42-24-22-40-32-48-44-18-8-10-26-52(44,46(40)34-42)28-30-54(48)36-38-15-12-16-38/h21-24,33-34,37-38,43-44,47-48H,1-20,25-32,35-36H2/t43-,44-,47+,48+,51+,52+/m0/s1
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n/an/an/an/a 0.850n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300373
PNG
(2,9-Dimethyldecanedioic Acid 10-((-)-N-Cyclobutylm...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(O)=O |r|
Show InChI InChI=1S/C33H49NO4/c1-23(31(35)36)10-5-3-4-6-11-24(2)32(37)38-27-16-15-26-20-30-28-14-7-8-17-33(28,29(26)21-27)18-19-34(30)22-25-12-9-13-25/h15-16,21,23-25,28,30H,3-14,17-20,22H2,1-2H3,(H,35,36)/t23?,24?,28-,30+,33+/m0/s1
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n/an/an/an/a 4.90n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300380
PNG
((1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7....)
Show SMILES C=CCN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc5CC6[C@@H]7CCCC[C@]7(CCN6CC6CCC6)c5c2)c(O4)c31 |r,THB:34:35:38:44.45.46,53:52:38:44.45.46|
Show InChI InChI=1S/C50H66N2O5/c1-2-27-51-29-26-50-39-16-12-17-44(50)57-48-43(23-21-36(47(48)50)31-42(39)51)56-46(54)19-8-6-4-3-5-7-18-45(53)55-37-22-20-35-30-41-38-15-9-10-24-49(38,40(35)32-37)25-28-52(41)33-34-13-11-14-34/h2,20-23,32,34,38-39,41-42,44H,1,3-19,24-31,33H2/t38-,39-,41?,42+,44-,49+,50+/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300377
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,9-Dimet...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C54H76N2O4/c1-37(51(57)59-43-23-21-41-31-49-45-19-7-9-25-53(45,47(41)33-43)27-29-55(49)35-39-15-11-16-39)13-5-3-4-6-14-38(2)52(58)60-44-24-22-42-32-50-46-20-8-10-26-54(46,48(42)34-44)28-30-56(50)36-40-17-12-18-40/h21-24,33-34,37-40,45-46,49-50H,3-20,25-32,35-36H2,1-2H3/t37?,38?,45-,46-,49+,50+,53+,54+/m0/s1
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n/an/an/an/a 7.10n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300378
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,2,9,9-T...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C56H80N2O4/c1-53(2,51(59)61-43-23-21-41-33-49-45-19-7-11-27-55(45,47(41)35-43)29-31-57(49)37-39-15-13-16-39)25-9-5-6-10-26-54(3,4)52(60)62-44-24-22-42-34-50-46-20-8-12-28-56(46,48(42)36-44)30-32-58(50)38-40-17-14-18-40/h21-24,35-36,39-40,45-46,49-50H,5-20,25-34,37-38H2,1-4H3/t45-,46-,49+,50+,55+,56+/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300377
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,9-Dimet...)
Show SMILES CC(CCCCCCC(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C54H76N2O4/c1-37(51(57)59-43-23-21-41-31-49-45-19-7-9-25-53(45,47(41)33-43)27-29-55(49)35-39-15-11-16-39)13-5-3-4-6-14-38(2)52(58)60-44-24-22-42-32-50-46-20-8-10-26-54(46,48(42)34-44)28-30-56(50)36-40-17-12-18-40/h21-24,33-34,37-40,45-46,49-50H,3-20,25-32,35-36H2,1-2H3/t37?,38?,45-,46-,49+,50+,53+,54+/m0/s1
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n/an/an/an/a 7.30n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50300378
PNG
(Bis((-)-N-cyclobutylmethylmorphinan-3-yl)2,2,9,9-T...)
Show SMILES CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1)C(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C56H80N2O4/c1-53(2,51(59)61-43-23-21-41-33-49-45-19-7-11-27-55(45,47(41)35-43)29-31-57(49)37-39-15-13-16-39)25-9-5-6-10-26-54(3,4)52(60)62-44-24-22-42-34-50-46-20-8-12-28-56(46,48(42)36-44)30-32-58(50)38-40-17-14-18-40/h21-24,35-36,39-40,45-46,49-50H,5-20,25-34,37-38H2,1-4H3/t45-,46-,49+,50+,55+,56+/m0/s1
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n/an/an/an/a 6.40n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50135808
PNG
((-)-3-Hydroxy-N-cyclobutylmethylmorphinan S(+)-Man...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r,TLB:16:15:4.21.5:7|
Show InChI InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
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n/an/an/an/a 1.30n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300372
PNG
(10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetra...)
Show SMILES OC(=O)CCCCCCCCC(=O)Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CCC3)c2c1 |r|
Show InChI InChI=1S/C31H45NO4/c33-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-32(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2,(H,33,34)/t26-,28+,31+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 7389-96 (2009)


Article DOI: 10.1021/jm900379p
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%