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Articleid 50029730

Compile data set for download or QSAR
Found 12 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 opioid receptor


(CALF)
BDBM50287332
PNG
(1N-[4-cyclopropylmethyl-10-hydroxy-(13R,14R)-12-ox...)
Show SMILES Oc1ccc2CC3C4CC[C@@H](NC(=O)C(Cl)=C)[C@@H]5Oc1c2C45CCN3CC1CC1 |TLB:25:24:7:20.4.5,19:20:7:24.22.23|
Show InChI InChI=1S/C23H27ClN2O3/c1-12(24)22(28)25-16-6-5-15-17-10-14-4-7-18(27)20-19(14)23(15,21(16)29-20)8-9-26(17)11-13-2-3-13/h4,7,13,15-17,21,27H,1-3,5-6,8-11H2,(H,25,28)/t15?,16-,17?,21+,23?/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of [3H]-DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50287332
PNG
(1N-[4-cyclopropylmethyl-10-hydroxy-(13R,14R)-12-ox...)
Show SMILES Oc1ccc2CC3C4CC[C@@H](NC(=O)C(Cl)=C)[C@@H]5Oc1c2C45CCN3CC1CC1 |TLB:25:24:7:20.4.5,19:20:7:24.22.23|
Show InChI InChI=1S/C23H27ClN2O3/c1-12(24)22(28)25-16-6-5-15-17-10-14-4-7-18(27)20-19(14)23(15,21(16)29-20)8-9-26(17)11-13-2-3-13/h4,7,13,15-17,21,27H,1-3,5-6,8-11H2,(H,25,28)/t15?,16-,17?,21+,23?/m1/s1
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n/an/a 0.530n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of 9 (1nM) binding to Opioid receptor delta 1 from bovine striatal Membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50287331
PNG
(1N-[10-hydroxy-4-methyl-(13R,14R)-12-oxa-4-azapent...)
Show SMILES CN1CCC23[C@H]4Oc5c2c(CC1C3CC[C@H]4NC(=O)C(Cl)=C)ccc5O |THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C20H23ClN2O3/c1-10(21)19(25)22-13-5-4-12-14-9-11-3-6-15(24)17-16(11)20(12,18(13)26-17)7-8-23(14)2/h3,6,12-14,18,24H,1,4-5,7-9H2,2H3,(H,22,25)/t12?,13-,14?,18+,20?/m1/s1
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n/an/a 0.560n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of [3H]-DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50287332
PNG
(1N-[4-cyclopropylmethyl-10-hydroxy-(13R,14R)-12-ox...)
Show SMILES Oc1ccc2CC3C4CC[C@@H](NC(=O)C(Cl)=C)[C@@H]5Oc1c2C45CCN3CC1CC1 |TLB:25:24:7:20.4.5,19:20:7:24.22.23|
Show InChI InChI=1S/C23H27ClN2O3/c1-12(24)22(28)25-16-6-5-15-17-10-14-4-7-18(27)20-19(14)23(15,21(16)29-20)8-9-26(17)11-13-2-3-13/h4,7,13,15-17,21,27H,1-3,5-6,8-11H2,(H,25,28)/t15?,16-,17?,21+,23?/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50287333
PNG
(1N-[10-hydroxy-4-methyl-14-oxo-(13R,17S)-12-oxa-4-...)
Show SMILES CN1CCC23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)NC(=O)C(Cl)=C)ccc5O |TLB:17:12:8.9.10:1.3.2,THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C20H21ClN2O4/c1-10(21)18(26)22-20-6-5-13(25)17-19(20)7-8-23(2)14(20)9-11-3-4-12(24)16(27-17)15(11)19/h3-4,14,17,24H,1,5-9H2,2H3,(H,22,26)/t14?,17-,19?,20+/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of [3H]-DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50287334
PNG
(1N-[4-cyclopropylmethyl-10-hydroxy-14-oxo-(13R,17S...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)C(Cl)=C |TLB:24:23:18.4.5:7.13.12,THB:8:7:23:18.4.5,17:18:23:7.13.12|
Show InChI InChI=1S/C23H25ClN2O4/c1-12(24)21(29)25-23-7-6-16(28)20-22(23)8-9-26(11-13-2-3-13)17(23)10-14-4-5-15(27)19(30-20)18(14)22/h4-5,13,17,20,27H,1-3,6-11H2,(H,25,29)/t17?,20-,22?,23+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of [3H]-DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50287331
PNG
(1N-[10-hydroxy-4-methyl-(13R,14R)-12-oxa-4-azapent...)
Show SMILES CN1CCC23[C@H]4Oc5c2c(CC1C3CC[C@H]4NC(=O)C(Cl)=C)ccc5O |THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C20H23ClN2O3/c1-10(21)19(25)22-13-5-4-12-14-9-11-3-6-15(24)17-16(11)20(12,18(13)26-17)7-8-23(14)2/h3,6,12-14,18,24H,1,4-5,7-9H2,2H3,(H,22,25)/t12?,13-,14?,18+,20?/m1/s1
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n/an/a 26n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50287331
PNG
(1N-[10-hydroxy-4-methyl-(13R,14R)-12-oxa-4-azapent...)
Show SMILES CN1CCC23[C@H]4Oc5c2c(CC1C3CC[C@H]4NC(=O)C(Cl)=C)ccc5O |THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C20H23ClN2O3/c1-10(21)19(25)22-13-5-4-12-14-9-11-3-6-15(24)17-16(11)20(12,18(13)26-17)7-8-23(14)2/h3,6,12-14,18,24H,1,4-5,7-9H2,2H3,(H,22,25)/t12?,13-,14?,18+,20?/m1/s1
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n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of 9 (1nM) binding to Opioid receptor delta 1 from bovine striatal Membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50287334
PNG
(1N-[4-cyclopropylmethyl-10-hydroxy-14-oxo-(13R,17S...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)C(Cl)=C |TLB:24:23:18.4.5:7.13.12,THB:8:7:23:18.4.5,17:18:23:7.13.12|
Show InChI InChI=1S/C23H25ClN2O4/c1-12(24)21(29)25-23-7-6-16(28)20-22(23)8-9-26(11-13-2-3-13)17(23)10-14-4-5-15(27)19(30-20)18(14)22/h4-5,13,17,20,27H,1-3,6-11H2,(H,25,29)/t17?,20-,22?,23+/m0/s1
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n/an/a 177n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of 9 (1nM) binding to Opioid receptor delta 1 from bovine striatal Membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50287333
PNG
(1N-[10-hydroxy-4-methyl-14-oxo-(13R,17S)-12-oxa-4-...)
Show SMILES CN1CCC23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)NC(=O)C(Cl)=C)ccc5O |TLB:17:12:8.9.10:1.3.2,THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C20H21ClN2O4/c1-10(21)18(26)22-20-6-5-13(25)17-19(20)7-8-23(2)14(20)9-11-3-4-12(24)16(27-17)15(11)19/h3-4,14,17,24H,1,5-9H2,2H3,(H,22,26)/t14?,17-,19?,20+/m0/s1
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n/an/a 178n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of 9 (1nM) binding to Opioid receptor delta 1 from bovine striatal Membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50287333
PNG
(1N-[10-hydroxy-4-methyl-14-oxo-(13R,17S)-12-oxa-4-...)
Show SMILES CN1CCC23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)NC(=O)C(Cl)=C)ccc5O |TLB:17:12:8.9.10:1.3.2,THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C20H21ClN2O4/c1-10(21)18(26)22-20-6-5-13(25)17-19(20)7-8-23(2)14(20)9-11-3-4-12(24)16(27-17)15(11)19/h3-4,14,17,24H,1,5-9H2,2H3,(H,22,26)/t14?,17-,19?,20+/m0/s1
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n/an/a 184n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50287334
PNG
(1N-[4-cyclopropylmethyl-10-hydroxy-14-oxo-(13R,17S...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)C(Cl)=C |TLB:24:23:18.4.5:7.13.12,THB:8:7:23:18.4.5,17:18:23:7.13.12|
Show InChI InChI=1S/C23H25ClN2O4/c1-12(24)21(29)25-23-7-6-16(28)20-22(23)8-9-26(11-13-2-3-13)17(23)10-14-4-5-15(27)19(30-20)18(14)22/h4-5,13,17,20,27H,1-3,6-11H2,(H,25,29)/t17?,20-,22?,23+/m0/s1
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n/an/a 501n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes


Bioorg Med Chem Lett 6: 1563-1566 (1996)


Article DOI: 10.1016/S0960-894X(96)00274-0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%