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PubMed code 1849995

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/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity of compound was measured against Opioid receptor kappa 1 on electrically stimulated guinea pig ileal longitudinal muscle myenteric p...


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50009129
PNG
(binaltorphimine(BNI))
Show SMILES Cn1c2[C@@H]3Oc4c5c(CC6N(CC7CC7)CC[C@@]35[C@@]6(O)Cc2c2C[C@@]3(O)C5Cc6ccc(O)c7O[C@@H](c12)[C@]3(CCN5CC1CC1)c67)ccc4O
Show InChI InChI=1S/C41H45N3O6/c1-42-32-24(16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,36(32)49-34)10-12-43(28)18-20-2-3-20)25-17-41(48)29-15-23-7-9-27(46)35-31(23)39(41,37(50-35)33(25)42)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,45-48H,2-5,10-19H2,1H3/t28?,29?,36-,37-,38-,39-,40+,41+/m0/s1
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0.410n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 was measured in the guinea pig brain membranes using [3H]EK in the presence of 1 uM unlabeled DAMGO ...


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50009127
PNG
(bis(4-cyclopropylmethyl-12-oxa-4-azapentacyclo[9.6...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1sc2[C@@H]4Oc6c7c(CC8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O
Show InChI InChI=1S/C40H42N2O6S/c43-25-7-5-21-13-27-39(45)15-23-24-16-40(46)28-14-22-6-8-26(44)32-30(22)38(40,10-12-42(28)18-20-3-4-20)36(48-32)34(24)49-33(23)35-37(39,29(21)31(25)47-35)9-11-41(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,43-46H,1-4,9-18H2/t27?,28?,35-,36-,37-,38-,39+,40+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity of compound was measured against Opioid receptor kappa 1 on electrically stimulated guinea pig ileal longitudinal muscle myenteric p...


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50009130
PNG
(bis(4-cyclopropylmethyl-12-oxa-4-azapentacyclo[9.6...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C1=C(C[C@@]35O)C(C2=C(O1)[C@@H]1Oc3c4c(CC5N(CC6CC6)CC[C@@]14[C@@]5(O)C2)ccc3O)c1ccccc1
Show InChI InChI=1S/C47H48N2O7/c50-31-12-10-27-18-33-46(52)20-29-35(26-4-2-1-3-5-26)30-21-47(53)34-19-28-11-13-32(51)41-37(28)45(47,15-17-49(34)23-25-8-9-25)43(56-41)39(30)54-38(29)42-44(46,36(27)40(31)55-42)14-16-48(33)22-24-6-7-24/h1-5,10-13,24-25,33-35,42-43,50-53H,6-9,14-23H2/t33?,34?,35?,42-,43-,44-,45-,46+,47+/m0/s1
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10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 was measured in the guinea pig brain membranes using [3H]EK in the presence of 1 uM unlabeled DAMGO ...


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50009130
PNG
(bis(4-cyclopropylmethyl-12-oxa-4-azapentacyclo[9.6...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C1=C(C[C@@]35O)C(C2=C(O1)[C@@H]1Oc3c4c(CC5N(CC6CC6)CC[C@@]14[C@@]5(O)C2)ccc3O)c1ccccc1
Show InChI InChI=1S/C47H48N2O7/c50-31-12-10-27-18-33-46(52)20-29-35(26-4-2-1-3-5-26)30-21-47(53)34-19-28-11-13-32(51)41-37(28)45(47,15-17-49(34)23-25-8-9-25)43(56-41)39(30)54-38(29)42-44(46,36(27)40(31)55-42)14-16-48(33)22-24-6-7-24/h1-5,10-13,24-25,33-35,42-43,50-53H,6-9,14-23H2/t33?,34?,35?,42-,43-,44-,45-,46+,47+/m0/s1
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10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 was measured in the guinea pig brain membranes using [3H]DADLE in the presence of 1 uM unlabeled DAM...


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50009129
PNG
(binaltorphimine(BNI))
Show SMILES Cn1c2[C@@H]3Oc4c5c(CC6N(CC7CC7)CC[C@@]35[C@@]6(O)Cc2c2C[C@@]3(O)C5Cc6ccc(O)c7O[C@@H](c12)[C@]3(CCN5CC1CC1)c67)ccc4O
Show InChI InChI=1S/C41H45N3O6/c1-42-32-24(16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,36(32)49-34)10-12-43(28)18-20-2-3-20)25-17-41(48)29-15-23-7-9-27(46)35-31(23)39(41,37(50-35)33(25)42)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,45-48H,2-5,10-19H2,1H3/t28?,29?,36-,37-,38-,39-,40+,41+/m0/s1
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18n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 was measured in the guinea pig brain membranes using [3H]DAMGO as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50009130
PNG
(bis(4-cyclopropylmethyl-12-oxa-4-azapentacyclo[9.6...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C1=C(C[C@@]35O)C(C2=C(O1)[C@@H]1Oc3c4c(CC5N(CC6CC6)CC[C@@]14[C@@]5(O)C2)ccc3O)c1ccccc1
Show InChI InChI=1S/C47H48N2O7/c50-31-12-10-27-18-33-46(52)20-29-35(26-4-2-1-3-5-26)30-21-47(53)34-19-28-11-13-32(51)41-37(28)45(47,15-17-49(34)23-25-8-9-25)43(56-41)39(30)54-38(29)42-44(46,36(27)40(31)55-42)14-16-48(33)22-24-6-7-24/h1-5,10-13,24-25,33-35,42-43,50-53H,6-9,14-23H2/t33?,34?,35?,42-,43-,44-,45-,46+,47+/m0/s1
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29n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 was measured in the guinea pig brain membranes using [3H]DAMGO as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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39n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 was measured in the guinea pig brain membranes using [3H]DADLE in the presence of 1 uM unlabeled DAM...


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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47n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity of compound was measured against Opioid receptor mu 1 on electrically stimulated guinea pig ileal longitudinal muscle myenteric plex...


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50009129
PNG
(binaltorphimine(BNI))
Show SMILES Cn1c2[C@@H]3Oc4c5c(CC6N(CC7CC7)CC[C@@]35[C@@]6(O)Cc2c2C[C@@]3(O)C5Cc6ccc(O)c7O[C@@H](c12)[C@]3(CCN5CC1CC1)c67)ccc4O
Show InChI InChI=1S/C41H45N3O6/c1-42-32-24(16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,36(32)49-34)10-12-43(28)18-20-2-3-20)25-17-41(48)29-15-23-7-9-27(46)35-31(23)39(41,37(50-35)33(25)42)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,45-48H,2-5,10-19H2,1H3/t28?,29?,36-,37-,38-,39-,40+,41+/m0/s1
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58n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 was measured in the guinea pig brain membranes using [3H]DADLE in the presence of 1 uM unlabeled DAM...


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50009127
PNG
(bis(4-cyclopropylmethyl-12-oxa-4-azapentacyclo[9.6...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1sc2[C@@H]4Oc6c7c(CC8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O
Show InChI InChI=1S/C40H42N2O6S/c43-25-7-5-21-13-27-39(45)15-23-24-16-40(46)28-14-22-6-8-26(44)32-30(22)38(40,10-12-42(28)18-20-3-4-20)36(48-32)34(24)49-33(23)35-37(39,29(21)31(25)47-35)9-11-41(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,43-46H,1-4,9-18H2/t27?,28?,35-,36-,37-,38-,39+,40+/m0/s1
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77n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 was measured in the guinea pig brain membranes using [3H]DADLE in the presence of 1 uM unlabeled DAM...


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50009127
PNG
(bis(4-cyclopropylmethyl-12-oxa-4-azapentacyclo[9.6...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1sc2[C@@H]4Oc6c7c(CC8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O
Show InChI InChI=1S/C40H42N2O6S/c43-25-7-5-21-13-27-39(45)15-23-24-16-40(46)28-14-22-6-8-26(44)32-30(22)38(40,10-12-42(28)18-20-3-4-20)36(48-32)34(24)49-33(23)35-37(39,29(21)31(25)47-35)9-11-41(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,43-46H,1-4,9-18H2/t27?,28?,35-,36-,37-,38-,39+,40+/m0/s1
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189n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity of compound was measured against Opioid receptor mu 1 on electrically stimulated guinea pig ileal longitudinal muscle myenteric plex...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%