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Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'ouwerkerk-mahadevan' and Initial = 's'   
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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180524
PNG
((R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-p...)
Show SMILES COc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-22-17-10-6-5-7-15(17)13-19(21,16-8-3-2-4-9-16)18-14-20-11-12-23-18/h2-10,18,20-21H,11-14H2,1H3/t18-,19+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180521
PNG
((R)-2-biphenyl-2-yl-1-(S)-morpholin-2-yl-1-phenyl-...)
Show SMILES O[C@@](Cc1ccccc1-c1ccccc1)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c26-24(21-12-5-2-6-13-21,23-18-25-15-16-27-23)17-20-11-7-8-14-22(20)19-9-3-1-4-10-19/h1-14,23,25-26H,15-18H2/t23-,24+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180531
PNG
((R)-2-(2-ethoxyphenyl)-1-((S)-morpholin-2-yl)-1-ph...)
Show SMILES CCOc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C20H25NO3/c1-2-23-18-11-7-6-8-16(18)14-20(22,17-9-4-3-5-10-17)19-15-21-12-13-24-19/h3-11,19,21-22H,2,12-15H2,1H3/t19-,20+/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180526
PNG
((R)-2-(2-isopropoxyphenyl)-1-((S)-morpholin-2-yl)-...)
Show SMILES CC(C)Oc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C21H27NO3/c1-16(2)25-19-11-7-6-8-17(19)14-21(23,18-9-4-3-5-10-18)20-15-22-12-13-24-20/h3-11,16,20,22-23H,12-15H2,1-2H3/t20-,21+/m0/s1
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7.70n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180526
PNG
((R)-2-(2-isopropoxyphenyl)-1-((S)-morpholin-2-yl)-...)
Show SMILES CC(C)Oc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C21H27NO3/c1-16(2)25-19-11-7-6-8-17(19)14-21(23,18-9-4-3-5-10-18)20-15-22-12-13-24-20/h3-11,16,20,22-23H,12-15H2,1-2H3/t20-,21+/m0/s1
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7.70n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180523
PNG
((R)-2-(2-bromophenyl)-1-((S)-morpholin-2-yl)-1-phe...)
Show SMILES O[C@@](Cc1ccccc1Br)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H20BrNO2/c19-16-9-5-4-6-14(16)12-18(21,15-7-2-1-3-8-15)17-13-20-10-11-22-17/h1-9,17,20-21H,10-13H2/t17-,18+/m0/s1
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11.9n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180525
PNG
((R)-2-(2-chlorophenyl)-1-((S)-morpholin-2-yl)-1-ph...)
Show SMILES O[C@@](Cc1ccccc1Cl)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H20ClNO2/c19-16-9-5-4-6-14(16)12-18(21,15-7-2-1-3-8-15)17-13-20-10-11-22-17/h1-9,17,20-21H,10-13H2/t17-,18+/m0/s1
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30n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180522
PNG
((R)-1-((S)-morpholin-2-yl)-1-phenyl-2-(2-(trifluor...)
Show SMILES O[C@@](Cc1ccccc1SC(F)(F)F)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H20F3NO2S/c20-19(21,22)26-16-9-5-4-6-14(16)12-18(24,15-7-2-1-3-8-15)17-13-23-10-11-25-17/h1-9,17,23-24H,10-13H2/t17-,18+/m0/s1
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54.4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180524
PNG
((R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-p...)
Show SMILES COc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-22-17-10-6-5-7-15(17)13-19(21,16-8-3-2-4-9-16)18-14-20-11-12-23-18/h2-10,18,20-21H,11-14H2,1H3/t18-,19+/m0/s1
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56n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180527
PNG
((R)-1-((S)-morpholin-2-yl)-1,2-diphenylethanol | C...)
Show SMILES O[C@@](Cc1ccccc1)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H21NO2/c20-18(16-9-5-2-6-10-16,17-14-19-11-12-21-17)13-15-7-3-1-4-8-15/h1-10,17,19-20H,11-14H2/t17-,18+/m0/s1
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148n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180524
PNG
((R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-p...)
Show SMILES COc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-22-17-10-6-5-7-15(17)13-19(21,16-8-3-2-4-9-16)18-14-20-11-12-23-18/h2-10,18,20-21H,11-14H2,1H3/t18-,19+/m0/s1
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156n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50180524
PNG
((R)-2-(2-methoxyphenyl)-1-((S)-morpholin-2-yl)-1-p...)
Show SMILES COc1ccccc1C[C@](O)([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-22-17-10-6-5-7-15(17)13-19(21,16-8-3-2-4-9-16)18-14-20-11-12-23-18/h2-10,18,20-21H,11-14H2,1H3/t18-,19+/m0/s1
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161n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity to NET


Bioorg Med Chem Lett 16: 2022-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.061
BindingDB Entry DOI: 10.7270/Q21J9BJ5
More data for this
Ligand-Target Pair