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PubMed code 19364645

Compile data set for download or QSAR
Found 15 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))		BDBM50297503
PNG
(17-(cyclopropylmethyl)-3,14-dihydroxy-6beta-(N,N-d...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)OC(=O)N(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O5/c36-25-14-13-22-19-27-33(38)16-15-26(30-32(33,28(22)29(25)40-30)17-18-34(27)20-21-11-12-21)39-31(37)35(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,13-14,21,26-27,30,36,38H,11-12,15-20H2/t26-,27-,30+,32+,33-/m1/s1
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 0.560n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50297505
PNG
(CHEMBL563988 | l7-(cyclopropylmethyl)-3,l4-dihydro...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31NO6S/c1-16-2-7-19(8-3-16)35(31,32)34-21-10-11-27(30)22-14-18-6-9-20(29)24-23(18)26(27,25(21)33-24)12-13-28(22)15-17-4-5-17/h2-3,6-9,17,21-22,25,29-30H,4-5,10-15H2,1H3/t21-,22-,25+,26+,27-/m1/s1
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 0.790n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50297506
PNG
(CHEMBL551074 | l7-(cyclopropylmethyl)-3,l4-dihydro...)
Show SMILES CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C21H27NO6S/c1-29(25,26)28-15-6-7-21(24)16-10-13-4-5-14(23)18-17(13)20(21,19(15)27-18)8-9-22(16)11-12-2-3-12/h4-5,12,15-16,19,23-24H,2-3,6-11H2,1H3/t15-,16-,19+,20+,21-/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50297505
PNG
(CHEMBL563988 | l7-(cyclopropylmethyl)-3,l4-dihydro...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31NO6S/c1-16-2-7-19(8-3-16)35(31,32)34-21-10-11-27(30)22-14-18-6-9-20(29)24-23(18)26(27,25(21)33-24)12-13-28(22)15-17-4-5-17/h2-3,6-9,17,21-22,25,29-30H,4-5,10-15H2,1H3/t21-,22-,25+,26+,27-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50297504
PNG
(17-(cyclopropylmethyl)-3,14-dihydroxy-6beta-(N,N-d...)
Show SMILES CN(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C23H30N2O5/c1-24(2)21(27)29-16-7-8-23(28)17-11-14-5-6-15(26)19-18(14)22(23,20(16)30-19)9-10-25(17)12-13-3-4-13/h5-6,13,16-17,20,26,28H,3-4,7-12H2,1-2H3/t16-,17-,20+,22+,23-/m1/s1
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 1.90n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50001709
PNG
(4-cyclopropylmethyl-(13R)-12-oxa-4-azapentacyclo[9...)
Show SMILES O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1
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 2.10n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50297505
PNG
(CHEMBL563988 | l7-(cyclopropylmethyl)-3,l4-dihydro...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C27H31NO6S/c1-16-2-7-19(8-3-16)35(31,32)34-21-10-11-27(30)22-14-18-6-9-20(29)24-23(18)26(27,25(21)33-24)12-13-28(22)15-17-4-5-17/h2-3,6-9,17,21-22,25,29-30H,4-5,10-15H2,1H3/t21-,22-,25+,26+,27-/m1/s1
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 5.20n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50297506
PNG
(CHEMBL551074 | l7-(cyclopropylmethyl)-3,l4-dihydro...)
Show SMILES CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C21H27NO6S/c1-29(25,26)28-15-6-7-21(24)16-10-13-4-5-14(23)18-17(13)20(21,19(15)27-18)8-9-22(16)11-12-2-3-12/h4-5,12,15-16,19,23-24H,2-3,6-11H2,1H3/t15-,16-,19+,20+,21-/m1/s1
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 6.80n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50001709
PNG
(4-cyclopropylmethyl-(13R)-12-oxa-4-azapentacyclo[9...)
Show SMILES O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1
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 7.40n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50297503
PNG
(17-(cyclopropylmethyl)-3,14-dihydroxy-6beta-(N,N-d...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)OC(=O)N(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O5/c36-25-14-13-22-19-27-33(38)16-15-26(30-32(33,28(22)29(25)40-30)17-18-34(27)20-21-11-12-21)39-31(37)35(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,13-14,21,26-27,30,36,38H,11-12,15-20H2/t26-,27-,30+,32+,33-/m1/s1
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 15n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50297504
PNG
(17-(cyclopropylmethyl)-3,14-dihydroxy-6beta-(N,N-d...)
Show SMILES CN(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C23H30N2O5/c1-24(2)21(27)29-16-7-8-23(28)17-11-14-5-6-15(26)19-18(14)22(23,20(16)30-19)9-10-25(17)12-13-3-4-13/h5-6,13,16-17,20,26,28H,3-4,7-12H2,1-2H3/t16-,17-,20+,22+,23-/m1/s1
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 28n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50297503
PNG
(17-(cyclopropylmethyl)-3,14-dihydroxy-6beta-(N,N-d...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)OC(=O)N(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O5/c36-25-14-13-22-19-27-33(38)16-15-26(30-32(33,28(22)29(25)40-30)17-18-34(27)20-21-11-12-21)39-31(37)35(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,13-14,21,26-27,30,36,38H,11-12,15-20H2/t26-,27-,30+,32+,33-/m1/s1
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 75n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50297506
PNG
(CHEMBL551074 | l7-(cyclopropylmethyl)-3,l4-dihydro...)
Show SMILES CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C21H27NO6S/c1-29(25,26)28-15-6-7-21(24)16-10-13-4-5-14(23)18-17(13)20(21,19(15)27-18)8-9-22(16)11-12-2-3-12/h4-5,12,15-16,19,23-24H,2-3,6-11H2,1H3/t15-,16-,19+,20+,21-/m1/s1
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 93n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50001709
PNG
(4-cyclopropylmethyl-(13R)-12-oxa-4-azapentacyclo[9...)
Show SMILES O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1
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 213n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50297504
PNG
(17-(cyclopropylmethyl)-3,14-dihydroxy-6beta-(N,N-d...)
Show SMILES CN(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C23H30N2O5/c1-24(2)21(27)29-16-7-8-23(28)17-11-14-5-6-15(26)19-18(14)22(23,20(16)30-19)9-10-25(17)12-13-3-4-13/h5-6,13,16-17,20,26,28H,3-4,7-12H2,1-2H3/t16-,17-,20+,22+,23-/m1/s1
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 334n/an/an/an/an/an/an/an/a



University of New England

Curated by ChEMBL


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

Bioorg Med Chem Lett 19: 2811-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.095
BindingDB Entry DOI: 10.7270/Q29G5MW7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%