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PubMed code 2153826

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


(CALF)		BDBM50013385
PNG
(CHEMBL166355 | methyl 2-[4-cyclopropylmethyl-10,17...)
Show SMILES COC(=O)C(=C)COC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:20:31:11:26.24.25,16:15:11:26.24.25|
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18?,19?,22?,24-,25?/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50013388
PNG
(6-Ethyl-3-(1-hydroxy-cyclopropylmethyl)-11,11-dime...)
Show SMILES CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc13)C2(C)C |TLB:6:5:20:19.13.12|
Show InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
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n/an/a 0.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptors from bovine caudate nucleus determined in presence of [3H]- bremazocine (0.5 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(CALF)		BDBM50013387
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-12-oxa-4-azape...)
Show SMILES CC(=C)C(=O)OC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:18:29:9:24.22.23,14:13:9:24.22.23|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17?,18?,21?,23-,24?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(CALF)		BDBM50000790
PNG
(CHEMBL76023 | methyl 2-[4-cyclopropylmethyl-10,17-...)
Show SMILES COC(=O)C(=C)CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18-,19-,22+,24+,25-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(CALF)		BDBM50013386
PNG
(4,5alpha-Epoxy-3,6alpha, 14-trihydroxy-6beta-(2-ca...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)C1(CC(=C)C(=O)O1)CCC35O |TLB:29:28:18.4.5:7.13.12,THB:8:7:28:18.4.5,27:28:18.4.5:7.13.12,17:18:28:7.13.12|
Show InChI InChI=1S/C24H27NO5/c1-13-11-22(30-20(13)27)6-7-24(28)17-10-15-4-5-16(26)19-18(15)23(24,21(22)29-19)8-9-25(17)12-14-2-3-14/h4-5,14,17,21,26,28H,1-3,6-12H2/t17?,21?,22?,23-,24?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50013385
PNG
(CHEMBL166355 | methyl 2-[4-cyclopropylmethyl-10,17...)
Show SMILES COC(=O)C(=C)COC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:20:31:11:26.24.25,16:15:11:26.24.25|
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18?,19?,22?,24-,25?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptors from bovine caudate nucleus determined in presence of [3H]- bremazocine (0.5 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50013387
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-12-oxa-4-azape...)
Show SMILES CC(=C)C(=O)OC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:18:29:9:24.22.23,14:13:9:24.22.23|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17?,18?,21?,23-,24?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptors from bovine caudate nucleus determined in presence of [3H]- bremazocine (0.5 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50013386
PNG
(4,5alpha-Epoxy-3,6alpha, 14-trihydroxy-6beta-(2-ca...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)C1(CC(=C)C(=O)O1)CCC35O |TLB:29:28:18.4.5:7.13.12,THB:8:7:28:18.4.5,27:28:18.4.5:7.13.12,17:18:28:7.13.12|
Show InChI InChI=1S/C24H27NO5/c1-13-11-22(30-20(13)27)6-7-24(28)17-10-15-4-5-16(26)19-18(15)23(24,21(22)29-19)8-9-25(17)12-14-2-3-14/h4-5,14,17,21,26,28H,1-3,6-12H2/t17?,21?,22?,23-,24?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptors from bovine caudate nucleus determined in presence of [3H]- bremazocine (0.5 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(CALF)		BDBM50452754
PNG
(CHEMBL3084322)
Show SMILES [H][C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2OC(=O)C(C)=C)ccc3O |THB:9:8:16:4.5.6|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17-,18+,21-,23-,24+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50000790
PNG
(CHEMBL76023 | methyl 2-[4-cyclopropylmethyl-10,17-...)
Show SMILES COC(=O)C(=C)CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18-,19-,22+,24+,25-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptors from bovine caudate nucleus determined in presence of [3H]- bremazocine (0.5 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50452754
PNG
(CHEMBL3084322)
Show SMILES [H][C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2OC(=O)C(C)=C)ccc3O |THB:9:8:16:4.5.6|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17-,18+,21-,23-,24+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptors from bovine caudate nucleus determined in presence of [3H]- bremazocine (0.5 nM)

J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%