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PubMed code 18990576

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


(MOUSE)		BDBM50245893
PNG
((1'S,2S,5'S,13'R,17'S)-4'-(cyclopropylmethyl)-10',...)
Show SMILES Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35O)OCN(CCc2ccccc2)C1=O |r,THB:21:22:4.18.5:7.12.13,23:22:4.18.5:7.12.13|
Show InChI InChI=1S/C30H34N2O5/c33-22-9-8-21-16-23-30(35)12-11-29(27(34)32(18-36-29)14-10-19-4-2-1-3-5-19)26-28(30,24(21)25(22)37-26)13-15-31(23)17-20-6-7-20/h1-5,8-9,20,23,26,33,35H,6-7,10-18H2/t23-,26+,28-,29-,30+/m0/s1
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 4.54n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50245893
PNG
((1'S,2S,5'S,13'R,17'S)-4'-(cyclopropylmethyl)-10',...)
Show SMILES Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35O)OCN(CCc2ccccc2)C1=O |r,THB:21:22:4.18.5:7.12.13,23:22:4.18.5:7.12.13|
Show InChI InChI=1S/C30H34N2O5/c33-22-9-8-21-16-23-30(35)12-11-29(27(34)32(18-36-29)14-10-19-4-2-1-3-5-19)26-28(30,24(21)25(22)37-26)13-15-31(23)17-20-6-7-20/h1-5,8-9,20,23,26,33,35H,6-7,10-18H2/t23-,26+,28-,29-,30+/m0/s1
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 4.82n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50245893
PNG
((1'S,2S,5'S,13'R,17'S)-4'-(cyclopropylmethyl)-10',...)
Show SMILES Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35O)OCN(CCc2ccccc2)C1=O |r,THB:21:22:4.18.5:7.12.13,23:22:4.18.5:7.12.13|
Show InChI InChI=1S/C30H34N2O5/c33-22-9-8-21-16-23-30(35)12-11-29(27(34)32(18-36-29)14-10-19-4-2-1-3-5-19)26-28(30,24(21)25(22)37-26)13-15-31(23)17-20-6-7-20/h1-5,8-9,20,23,26,33,35H,6-7,10-18H2/t23-,26+,28-,29-,30+/m0/s1
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 8.66n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50245894
PNG
(CHEMBL461313 | N-{[(1R,9S,10S,13R)-17-(cyclopropyl...)
Show SMILES Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]4(C[C@@]5(CNC(=O)c6ccccc6)CC[C@@]34O5)c2c1 |r,TLB:8:7:29:5.31.4|
Show InChI InChI=1S/C28H32N2O3/c31-22-9-8-21-14-24-28-11-10-26(33-28,18-29-25(32)20-4-2-1-3-5-20)17-27(28,23(21)15-22)12-13-30(24)16-19-6-7-19/h1-5,8-9,15,19,24,31H,6-7,10-14,16-18H2,(H,29,32)/t24-,26+,27+,28+/m0/s1
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n/an/a 0.288n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 0.303n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50245894
PNG
(CHEMBL461313 | N-{[(1R,9S,10S,13R)-17-(cyclopropyl...)
Show SMILES Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]4(C[C@@]5(CNC(=O)c6ccccc6)CC[C@@]34O5)c2c1 |r,TLB:8:7:29:5.31.4|
Show InChI InChI=1S/C28H32N2O3/c31-22-9-8-21-14-24-28-11-10-26(33-28,18-29-25(32)20-4-2-1-3-5-20)17-27(28,23(21)15-22)12-13-30(24)16-19-6-7-19/h1-5,8-9,15,19,24,31H,6-7,10-14,16-18H2,(H,29,32)/t24-,26+,27+,28+/m0/s1
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n/an/a 0.303n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		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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n/an/a 1.30n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Delta-type opioid receptor


(MOUSE)		BDBM50245894
PNG
(CHEMBL461313 | N-{[(1R,9S,10S,13R)-17-(cyclopropyl...)
Show SMILES Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]4(C[C@@]5(CNC(=O)c6ccccc6)CC[C@@]34O5)c2c1 |r,TLB:8:7:29:5.31.4|
Show InChI InChI=1S/C28H32N2O3/c31-22-9-8-21-14-24-28-11-10-26(33-28,18-29-25(32)20-4-2-1-3-5-20)17-27(28,23(21)15-22)12-13-30(24)16-19-6-7-19/h1-5,8-9,15,19,24,31H,6-7,10-14,16-18H2,(H,29,32)/t24-,26+,27+,28+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
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n/an/a 6.41n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		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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n/an/a 213n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		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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n/an/a>1.00E+3n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum

Bioorg Med Chem Lett 18: 6398-401 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.081
BindingDB Entry DOI: 10.7270/Q2DN45Z1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%