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PubMed code 7515442

Compile data set for download or QSAR
Found 9 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
PDB

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n/an/a 0.400n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of mu opioid binding to bovine striatal membranes by the affinity ligand 0.25 nM [3H]DAMGO radiolabeled opioid


J Med Chem 37: 1578-85 (1994)

More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50030144
PNG
(1N-[10-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacy...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)NC(=O)CS)ccc5O |TLB:22:9:12:1.3.2,7:8:12:1.3.2|
Show InChI InChI=1S/C19H22N2O4S/c1-21-7-6-18-15-10-2-3-11(22)16(15)25-17(18)12(23)4-5-19(18,13(21)8-10)20-14(24)9-26/h2-3,13,17,22,26H,4-9H2,1H3,(H,20,24)/t13?,17-,18-,19+/m0/s1
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n/an/a 0.630n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of mu opioid binding to bovine striatal membranes by the affinity ligand 0.25 nM [3H]DAMGO


J Med Chem 37: 1578-85 (1994)

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
PDB

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n/an/a 3.30n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of mu opioid binding to bovine striatal membranes by the affinity ligand 0.25 nM [3H]DAMGO radiolabeled opioid


J Med Chem 37: 1578-85 (1994)

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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n/an/a 10n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of kappa opioid binding to bovine striatal membranes by the affinity ligand 1 nM [3H]U-69593 radiolabeled opioid


J Med Chem 37: 1578-85 (1994)

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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n/an/a 11n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of delta opioid binding to bovine striatal membranes by the affinity ligand 0.2 nM [3H]-p-Cl-DPDPE radiolabeled opioid


J Med Chem 37: 1578-85 (1994)

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


(Homo sapiens (Human))
BDBM50030144
PNG
(1N-[10-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacy...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)NC(=O)CS)ccc5O |TLB:22:9:12:1.3.2,7:8:12:1.3.2|
Show InChI InChI=1S/C19H22N2O4S/c1-21-7-6-18-15-10-2-3-11(22)16(15)25-17(18)12(23)4-5-19(18,13(21)8-10)20-14(24)9-26/h2-3,13,17,22,26H,4-9H2,1H3,(H,20,24)/t13?,17-,18-,19+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of delta opioid binding to bovine striatal membranes by the affinity ligand 0.2 nM [3H]p-Cl-DPDPE


J Med Chem 37: 1578-85 (1994)

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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n/an/a 24n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of delta opioid binding to bovine striatal membranes by the affinity ligand 0.2 nM [3H]-p-Cl-DPDPE radiolabeled opioid


J Med Chem 37: 1578-85 (1994)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50030144
PNG
(1N-[10-hydroxy-4-methyl-14-oxo-12-oxa-4-azapentacy...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)NC(=O)CS)ccc5O |TLB:22:9:12:1.3.2,7:8:12:1.3.2|
Show InChI InChI=1S/C19H22N2O4S/c1-21-7-6-18-15-10-2-3-11(22)16(15)25-17(18)12(23)4-5-19(18,13(21)8-10)20-14(24)9-26/h2-3,13,17,22,26H,4-9H2,1H3,(H,20,24)/t13?,17-,18-,19+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of kappa opioid binding to bovine striatal membranes by the affinity ligand 1 nM [3H]U-69593


J Med Chem 37: 1578-85 (1994)

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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n/an/a 41n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Evaluation for the inhibition of kappa opioid binding to bovine striatal membranes by the affinity ligand 1 nM [3H]-U-69,593 radiolabeled opioid


J Med Chem 37: 1578-85 (1994)

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