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Articleid 50029482

Compile data set for download or QSAR
Found 13 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)
BDBM50030143
PNG
(CHEMBL41098 | bis-(1N-[10-hydroxy-4-methyl-14-oxo-...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@]3(CCC4=O)NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c6c(C[C@H]1N(C)CC[C@@]236)ccc4O)ccc5O
Show InChI InChI=1S/C38H42N4O8S2/c1-41-13-11-35-29-19-3-5-21(43)31(29)49-33(35)23(45)7-9-37(35,25(41)15-19)39-27(47)17-51-52-18-28(48)40-38-10-8-24(46)34-36(38)12-14-42(2)26(38)16-20-4-6-22(44)32(50-34)30(20)36/h3-6,25-26,33-34,43-44H,7-18H2,1-2H3,(H,39,47)(H,40,48)/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor mu 1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50421363
PNG
(CHEMBL2304424)
Show SMILES C[C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@]4(C)Oc5c6c(C[C@H]1N(CC1CC1)CC[C@@]246)ccc5O)ccc3O
Show InChI InChI=1S/C46H54N4O8S2/c1-41-33(53)11-13-45(31-19-27-7-9-29(51)39(57-41)37(27)43(41,45)15-17-49(31)21-25-3-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-34(54)42(2)44(46)16-18-50(22-26-5-6-26)32(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,31-32,51-52H,3-6,11-24H2,1-2H3,(H,47,55)(H,48,56)/t31-,32-,41+,42+,43+,44+,45-,46-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor mu 1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50284914
PNG
(CHEMBL297605 | MET-TAMO and N-CPM-MET-TAMO analogu...)
Show SMILES CN1CC[C@]23c4c5O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@]23CCC(=O)[C@]6(C)Oc7c8c(CC2N(C)CC[C@@]368)ccc7O)C1Cc4ccc5O |TLB:50:49:14:1.3.2,6:5:14:1.3.2,THB:43:35:25:38.41.40,33:34:25:38.41.40|
Show InChI InChI=1S/C40H46N4O8S2/c1-35-27(47)9-11-39(25-17-21-5-7-23(45)33(51-35)31(21)37(35,39)13-15-43(25)3)41-29(49)19-53-54-20-30(50)42-40-12-10-28(48)36(2)38(40)14-16-44(4)26(40)18-22-6-8-24(46)34(52-36)32(22)38/h5-8,25-26,45-46H,9-20H2,1-4H3,(H,41,49)(H,42,50)/t25?,26?,35-,36-,37-,38-,39+,40+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor mu 1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50030145
PNG
(CHEMBL290701 | bis-(1N-[4-cyclopropylmethyl-10-hyd...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(CC1CC1)CC[C@@]235)ccc4O
Show InChI InChI=1S/C44H50N4O8S2/c49-27-7-5-25-17-31-43(11-9-29(51)39-41(43,35(25)37(27)55-39)13-15-47(31)19-23-1-2-23)45-33(53)21-57-58-22-34(54)46-44-12-10-30(52)40-42(44)14-16-48(20-24-3-4-24)32(44)18-26-6-8-28(50)38(56-40)36(26)42/h5-8,23-24,31-32,39-40,49-50H,1-4,9-22H2,(H,45,53)(H,46,54)/t31-,32-,39+,40+,41+,42+,43-,44-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor mu 1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50421363
PNG
(CHEMBL2304424)
Show SMILES C[C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@]4(C)Oc5c6c(C[C@H]1N(CC1CC1)CC[C@@]246)ccc5O)ccc3O
Show InChI InChI=1S/C46H54N4O8S2/c1-41-33(53)11-13-45(31-19-27-7-9-29(51)39(57-41)37(27)43(41,45)15-17-49(31)21-25-3-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-34(54)42(2)44(46)16-18-50(22-26-5-6-26)32(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,31-32,51-52H,3-6,11-24H2,1-2H3,(H,47,55)(H,48,56)/t31-,32-,41+,42+,43+,44+,45-,46-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor delta 1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50421363
PNG
(CHEMBL2304424)
Show SMILES C[C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@]4(C)Oc5c6c(C[C@H]1N(CC1CC1)CC[C@@]246)ccc5O)ccc3O
Show InChI InChI=1S/C46H54N4O8S2/c1-41-33(53)11-13-45(31-19-27-7-9-29(51)39(57-41)37(27)43(41,45)15-17-49(31)21-25-3-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-34(54)42(2)44(46)16-18-50(22-26-5-6-26)32(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,31-32,51-52H,3-6,11-24H2,1-2H3,(H,47,55)(H,48,56)/t31-,32-,41+,42+,43+,44+,45-,46-/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor kappa1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50030145
PNG
(CHEMBL290701 | bis-(1N-[4-cyclopropylmethyl-10-hyd...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(CC1CC1)CC[C@@]235)ccc4O
Show InChI InChI=1S/C44H50N4O8S2/c49-27-7-5-25-17-31-43(11-9-29(51)39-41(43,35(25)37(27)55-39)13-15-47(31)19-23-1-2-23)45-33(53)21-57-58-22-34(54)46-44-12-10-30(52)40-42(44)14-16-48(20-24-3-4-24)32(44)18-26-6-8-28(50)38(56-40)36(26)42/h5-8,23-24,31-32,39-40,49-50H,1-4,9-22H2,(H,45,53)(H,46,54)/t31-,32-,39+,40+,41+,42+,43-,44-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor kappa1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50030143
PNG
(CHEMBL41098 | bis-(1N-[10-hydroxy-4-methyl-14-oxo-...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@]3(CCC4=O)NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c6c(C[C@H]1N(C)CC[C@@]236)ccc4O)ccc5O
Show InChI InChI=1S/C38H42N4O8S2/c1-41-13-11-35-29-19-3-5-21(43)31(29)49-33(35)23(45)7-9-37(35,25(41)15-19)39-27(47)17-51-52-18-28(48)40-38-10-8-24(46)34-36(38)12-14-42(2)26(38)16-20-4-6-22(44)32(50-34)30(20)36/h3-6,25-26,33-34,43-44H,7-18H2,1-2H3,(H,39,47)(H,40,48)/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor delta 1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50030145
PNG
(CHEMBL290701 | bis-(1N-[4-cyclopropylmethyl-10-hyd...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(CC1CC1)CC[C@@]235)ccc4O
Show InChI InChI=1S/C44H50N4O8S2/c49-27-7-5-25-17-31-43(11-9-29(51)39-41(43,35(25)37(27)55-39)13-15-47(31)19-23-1-2-23)45-33(53)21-57-58-22-34(54)46-44-12-10-30(52)40-42(44)14-16-48(20-24-3-4-24)32(44)18-26-6-8-28(50)38(56-40)36(26)42/h5-8,23-24,31-32,39-40,49-50H,1-4,9-22H2,(H,45,53)(H,46,54)/t31-,32-,39+,40+,41+,42+,43-,44-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor delta 1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50030143
PNG
(CHEMBL41098 | bis-(1N-[10-hydroxy-4-methyl-14-oxo-...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@]3(CCC4=O)NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@@H]3Oc4c6c(C[C@H]1N(C)CC[C@@]236)ccc4O)ccc5O
Show InChI InChI=1S/C38H42N4O8S2/c1-41-13-11-35-29-19-3-5-21(43)31(29)49-33(35)23(45)7-9-37(35,25(41)15-19)39-27(47)17-51-52-18-28(48)40-38-10-8-24(46)34-36(38)12-14-42(2)26(38)16-20-4-6-22(44)32(50-34)30(20)36/h3-6,25-26,33-34,43-44H,7-18H2,1-2H3,(H,39,47)(H,40,48)/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor kappa1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50284914
PNG
(CHEMBL297605 | MET-TAMO and N-CPM-MET-TAMO analogu...)
Show SMILES CN1CC[C@]23c4c5O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@]23CCC(=O)[C@]6(C)Oc7c8c(CC2N(C)CC[C@@]368)ccc7O)C1Cc4ccc5O |TLB:50:49:14:1.3.2,6:5:14:1.3.2,THB:43:35:25:38.41.40,33:34:25:38.41.40|
Show InChI InChI=1S/C40H46N4O8S2/c1-35-27(47)9-11-39(25-17-21-5-7-23(45)33(51-35)31(21)37(35,39)13-15-43(25)3)41-29(49)19-53-54-20-30(50)42-40-12-10-28(48)36(2)38(40)14-16-44(4)26(40)18-22-6-8-24(46)34(52-36)32(22)38/h5-8,25-26,45-46H,9-20H2,1-4H3,(H,41,49)(H,42,50)/t25?,26?,35-,36-,37-,38-,39+,40+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor delta 1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50284914
PNG
(CHEMBL297605 | MET-TAMO and N-CPM-MET-TAMO analogu...)
Show SMILES CN1CC[C@]23c4c5O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@]23CCC(=O)[C@]6(C)Oc7c8c(CC2N(C)CC[C@@]368)ccc7O)C1Cc4ccc5O |TLB:50:49:14:1.3.2,6:5:14:1.3.2,THB:43:35:25:38.41.40,33:34:25:38.41.40|
Show InChI InChI=1S/C40H46N4O8S2/c1-35-27(47)9-11-39(25-17-21-5-7-23(45)33(51-35)31(21)37(35,39)13-15-43(25)3)41-29(49)19-53-54-20-30(50)42-40-12-10-28(48)36(2)38(40)14-16-44(4)26(40)18-22-6-8-24(46)34(52-36)32(22)38/h5-8,25-26,45-46H,9-20H2,1-4H3,(H,41,49)(H,42,50)/t25?,26?,35-,36-,37-,38-,39+,40+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Opioid receptor kappa1 binding to bovine striatal membrane


Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50421363
PNG
(CHEMBL2304424)
Show SMILES C[C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)CSSCC(=O)N[C@]12CCC(=O)[C@]4(C)Oc5c6c(C[C@H]1N(CC1CC1)CC[C@@]246)ccc5O)ccc3O
Show InChI InChI=1S/C46H54N4O8S2/c1-41-33(53)11-13-45(31-19-27-7-9-29(51)39(57-41)37(27)43(41,45)15-17-49(31)21-25-3-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-34(54)42(2)44(46)16-18-50(22-26-5-6-26)32(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,31-32,51-52H,3-6,11-24H2,1-2H3,(H,47,55)(H,48,56)/t31-,32-,41+,42+,43+,44+,45-,46-/m1/s1
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n/an/an/a 0.400n/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 1695-1700 (1995)


Article DOI: 10.1016/0960-894X(95)00287-4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%