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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50018086   
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


(Rattus norvegicus (rat))
BDBM50191056
PNG
((S)-2-amino-3-(4-hydroxy-phenyl)-N-((R)-1-{[((S)-1...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C45H55N7O6/c1-32(49-44(57)39(46)29-35-17-19-38(53)20-18-35)43(56)48-31-41(54)50-40(30-34-13-7-3-8-14-34)45(58)47-25-21-42(55)52(36-15-9-4-10-16-36)37-23-27-51(28-24-37)26-22-33-11-5-2-6-12-33/h2-20,32,37,39-40,53H,21-31,46H2,1H3,(H,47,58)(H,48,56)(H,49,57)(H,50,54)/t32-,39+,40+/m1/s1
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n/an/a 0.970n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50191056
PNG
((S)-2-amino-3-(4-hydroxy-phenyl)-N-((R)-1-{[((S)-1...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C45H55N7O6/c1-32(49-44(57)39(46)29-35-17-19-38(53)20-18-35)43(56)48-31-41(54)50-40(30-34-13-7-3-8-14-34)45(58)47-25-21-42(55)52(36-15-9-4-10-16-36)37-23-27-51(28-24-37)26-22-33-11-5-2-6-12-33/h2-20,32,37,39-40,53H,21-31,46H2,1H3,(H,47,58)(H,48,56)(H,49,57)(H,50,54)/t32-,39+,40+/m1/s1
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n/an/a 0.990n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50191053
PNG
(1-ethyl-3-(3-oxo-3-((1-phenethylpiperidin-4-yl)(ph...)
Show SMILES CCNC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C25H34N4O2/c1-2-26-25(31)27-17-13-24(30)29(22-11-7-4-8-12-22)23-15-19-28(20-16-23)18-14-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3,(H2,26,27,31)
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n/an/a 30n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50191056
PNG
((S)-2-amino-3-(4-hydroxy-phenyl)-N-((R)-1-{[((S)-1...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C45H55N7O6/c1-32(49-44(57)39(46)29-35-17-19-38(53)20-18-35)43(56)48-31-41(54)50-40(30-34-13-7-3-8-14-34)45(58)47-25-21-42(55)52(36-15-9-4-10-16-36)37-23-27-51(28-24-37)26-22-33-11-5-2-6-12-33/h2-20,32,37,39-40,53H,21-31,46H2,1H3,(H,47,58)(H,48,56)(H,49,57)(H,50,54)/t32-,39+,40+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at delta opioid receptor by MVD assay


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50191056
PNG
((S)-2-amino-3-(4-hydroxy-phenyl)-N-((R)-1-{[((S)-1...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C45H55N7O6/c1-32(49-44(57)39(46)29-35-17-19-38(53)20-18-35)43(56)48-31-41(54)50-40(30-34-13-7-3-8-14-34)45(58)47-25-21-42(55)52(36-15-9-4-10-16-36)37-23-27-51(28-24-37)26-22-33-11-5-2-6-12-33/h2-20,32,37,39-40,53H,21-31,46H2,1H3,(H,47,58)(H,48,56)(H,49,57)(H,50,54)/t32-,39+,40+/m1/s1
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n/an/a 42n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at mu opioid receptor by GPI/LMMP assay


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50191057
PNG
(CHEMBL214657 | N-(1-phenethylpiperidin-4-yl)-N-phe...)
Show SMILES FC(F)(F)C(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C24H28F3N3O2/c25-24(26,27)23(32)28-15-11-22(31)30(20-9-5-2-6-10-20)21-13-17-29(18-14-21)16-12-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,28,32)
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n/an/a 146n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50191055
PNG
(3-(1,3-dioxoisoindolin-2-yl)-N-(1-phenethylpiperid...)
Show SMILES O=C(CCN1C(=O)c2ccccc2C1=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C30H31N3O3/c34-28(18-22-32-29(35)26-13-7-8-14-27(26)30(32)36)33(24-11-5-2-6-12-24)25-16-20-31(21-17-25)19-15-23-9-3-1-4-10-23/h1-14,25H,15-22H2
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n/an/a 217n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50191058
PNG
(CHEMBL214285 | N-(1-phenethyl-piperidin-4-yl)-N-ph...)
Show SMILES CCC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C25H33N3O2/c1-2-24(29)26-17-13-25(30)28(22-11-7-4-8-12-22)23-15-19-27(20-16-23)18-14-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3,(H,26,29)
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n/an/a 450n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50191058
PNG
(CHEMBL214285 | N-(1-phenethyl-piperidin-4-yl)-N-ph...)
Show SMILES CCC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C25H33N3O2/c1-2-24(29)26-17-13-25(30)28(22-11-7-4-8-12-22)23-15-19-27(20-16-23)18-14-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3,(H,26,29)
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n/an/a 451n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50191060
PNG
(3-acetamido-N-(1-phenethylpiperidin-4-yl)-N-phenyl...)
Show SMILES CC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C24H31N3O2/c1-20(28)25-16-12-24(29)27(22-10-6-3-7-11-22)23-14-18-26(19-15-23)17-13-21-8-4-2-5-9-21/h2-11,23H,12-19H2,1H3,(H,25,28)
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n/an/a 1.03E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50191054
PNG
(3-amino-N-(1-phenethylpiperidin-4-yl)-N-phenylprop...)
Show SMILES NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H29N3O/c23-15-11-22(26)25(20-9-5-2-6-10-20)21-13-17-24(18-14-21)16-12-19-7-3-1-4-8-19/h1-10,21H,11-18,23H2
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n/an/a 2.08E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50191059
PNG
(2-acetylamino-N-{2-[(1-phenethyl-piperidin-4-yl)-p...)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C33H40N4O3/c1-26(38)35-31(25-28-13-7-3-8-14-28)33(40)34-21-17-32(39)37(29-15-9-4-10-16-29)30-19-23-36(24-20-30)22-18-27-11-5-2-6-12-27/h2-16,30-31H,17-25H2,1H3,(H,34,40)(H,35,38)
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n/an/a 2.68E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM21114
PNG
(3-{phenyl[1-(2-phenylethyl)piperidin-4-yl]carbamoy...)
Show SMILES OC(=O)CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50191053
PNG
(1-ethyl-3-(3-oxo-3-((1-phenethylpiperidin-4-yl)(ph...)
Show SMILES CCNC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C25H34N4O2/c1-2-26-25(31)27-17-13-24(30)29(22-11-7-4-8-12-22)23-15-19-28(20-16-23)18-14-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3,(H2,26,27,31)
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n/an/a 6.65E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50191059
PNG
(2-acetylamino-N-{2-[(1-phenethyl-piperidin-4-yl)-p...)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C33H40N4O3/c1-26(38)35-31(25-28-13-7-3-8-14-28)33(40)34-21-17-32(39)37(29-15-9-4-10-16-29)30-19-23-36(24-20-30)22-18-27-11-5-2-6-12-27/h2-16,30-31H,17-25H2,1H3,(H,34,40)(H,35,38)
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n/an/a 7.60E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50191060
PNG
(3-acetamido-N-(1-phenethylpiperidin-4-yl)-N-phenyl...)
Show SMILES CC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C24H31N3O2/c1-20(28)25-16-12-24(29)27(22-10-6-3-7-11-22)23-14-18-26(19-15-23)17-13-21-8-4-2-5-9-21/h2-11,23H,12-19H2,1H3,(H,25,28)
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n/an/a 8.40E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21114
PNG
(3-{phenyl[1-(2-phenylethyl)piperidin-4-yl]carbamoy...)
Show SMILES OC(=O)CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)
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n/an/a 9.40E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50191057
PNG
(CHEMBL214657 | N-(1-phenethylpiperidin-4-yl)-N-phe...)
Show SMILES FC(F)(F)C(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C24H28F3N3O2/c25-24(26,27)23(32)28-15-11-22(31)30(20-9-5-2-6-10-20)21-13-17-29(18-14-21)16-12-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,28,32)
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n/an/a 1.21E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50191054
PNG
(3-amino-N-(1-phenethylpiperidin-4-yl)-N-phenylprop...)
Show SMILES NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H29N3O/c23-15-11-22(26)25(20-9-5-2-6-10-20)21-13-17-24(18-14-21)16-12-19-7-3-1-4-8-19/h1-10,21H,11-18,23H2
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor


Bioorg Med Chem Lett 16: 4946-50 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.040
BindingDB Entry DOI: 10.7270/Q24B30Z0
More data for this
Ligand-Target Pair