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Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'nguyen' and Initial = 'td'   
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry


Bioorg Med Chem Lett 24: 3392-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.085
BindingDB Entry DOI: 10.7270/Q2T72K25
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50046523
PNG
(CHEMBL495039)
Show SMILES COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,8-9,25H2,1-2H3
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n/an/a 35n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry


Bioorg Med Chem Lett 24: 3392-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.085
BindingDB Entry DOI: 10.7270/Q2T72K25
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50005944
PNG
(2,2-Dimethyl-dodecanoic acid (2,4,6-trimethoxy-phe...)
Show SMILES CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
Show InChI InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)
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n/an/a 200n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50397451
PNG
(CHEMBL2170736)
Show SMILES CC(CNCc1ccc(O)cc1)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:16|
Show InChI InChI=1S/C23H27NO4/c1-14(12-24-13-16-3-7-19(25)8-4-16)17-5-6-18-10-20-22(28-21(18)11-17)9-15(2)27-23(20)26/h3-4,7-10,14,17,21,24-25H,5-6,11-13H2,1-2H3/t14?,17-,21-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50397448
PNG
(CHEMBL2170728)
Show SMILES CC(CNCc1ccc(O)c2ccccc12)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:21|
Show InChI InChI=1S/C27H29NO4/c1-16(14-28-15-20-9-10-24(29)22-6-4-3-5-21(20)22)18-7-8-19-12-23-26(32-25(19)13-18)11-17(2)31-27(23)30/h3-6,9-12,16,18,25,28-29H,7-8,13-15H2,1-2H3/t16?,18-,25-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50397452
PNG
(CHEMBL520938)
Show SMILES CC(Cn1cnc(N)c2ncnc12)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:18|
Show InChI InChI=1S/C21H23N5O3/c1-11(8-26-10-25-19(22)18-20(26)24-9-23-18)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-11,13,16H,3-4,7-8,22H2,1-2H3/t11?,13-,16-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50397450
PNG
(CHEMBL2170821)
Show SMILES CC(CNCc1ccc(CO)cc1)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:17|
Show InChI InChI=1S/C24H29NO4/c1-15(12-25-13-17-3-5-18(14-26)6-4-17)19-7-8-20-10-21-23(29-22(20)11-19)9-16(2)28-24(21)27/h3-6,9-10,15,19,22,25-26H,7-8,11-14H2,1-2H3/t15?,19-,22-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50397449
PNG
(CHEMBL2170832)
Show SMILES CC(CNCc1ccc(O)c(F)c1)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:17|
Show InChI InChI=1S/C23H26FNO4/c1-13(11-25-12-15-3-6-20(26)19(24)8-15)16-4-5-17-9-18-22(29-21(17)10-16)7-14(2)28-23(18)27/h3,6-9,13,16,21,25-26H,4-5,10-12H2,1-2H3/t13?,16-,21-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50046524
PNG
(CHEMBL3311235)
Show SMILES COc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H21F3N2O3/c1-15-10-11-29-23-20(30-14-16-6-8-18(31)9-7-16)13-21(32-2)24(22(15)23)33-19-5-3-4-17(12-19)25(26,27)28/h3-13,30-31H,14H2,1-2H3
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n/an/a 2.40E+5n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry


Bioorg Med Chem Lett 24: 3392-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.085
BindingDB Entry DOI: 10.7270/Q2T72K25
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50046525
PNG
(CHEMBL3311239)
Show SMILES COc1cc(NCc2cccc3cccnc23)c2nccc(C)c2c1Oc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N3O2/c1-17-11-13-33-26-22(34-16-19-7-3-6-18-8-5-12-32-25(18)19)15-23(35-2)27(24(17)26)36-21-10-4-9-20(14-21)28(29,30)31/h3-15,34H,16H2,1-2H3
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n/an/a 4.00E+5n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry


Bioorg Med Chem Lett 24: 3392-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.085
BindingDB Entry DOI: 10.7270/Q2T72K25
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50046526
PNG
(CHEMBL3311242)
Show SMILES Cc1ccnc2c(NCc3ccc(O)cc3)cc(O)c(Oc3cccc(c3)C(F)(F)F)c12
Show InChI InChI=1S/C24H19F3N2O3/c1-14-9-10-28-22-19(29-13-15-5-7-17(30)8-6-15)12-20(31)23(21(14)22)32-18-4-2-3-16(11-18)24(25,26)27/h2-12,29-31H,13H2,1H3
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n/an/a 7.50E+5n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry


Bioorg Med Chem Lett 24: 3392-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.085
BindingDB Entry DOI: 10.7270/Q2T72K25
More data for this
Ligand-Target Pair