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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 2115   
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
3-phosphoinositide-dependent protein kinase 1 (51-359)


(Homo sapiens (Human))
BDBM17054
PNG
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
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n/an/a 6n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (V143T)


(Homo sapiens (human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/a 500n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (V143T/T222A)


(Homo sapiens (human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/a 500n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (L159M)


(Homo sapiens (human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/a 600n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (E166D)


(Homo sapiens (human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/a 610n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (T222A)


(Homo sapiens (human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/a 734n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (A162V)


(Homo sapiens (human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/a 743n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide-dependent protein kinase 1 (51-359)


(Homo sapiens (Human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/a 750n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1 (51-359)


(Homo sapiens (Human))
BDBM2695
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCN)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
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n/an/a 1.00E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (V143T/T222A)


(Homo sapiens (human))
BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 2.00E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (V143T)


(Homo sapiens (human))
BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 2.50E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (L159M)


(Homo sapiens (human))
BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 3.00E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (A162V)


(Homo sapiens (human))
BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 3.40E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (T222A)


(Homo sapiens (human))
BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 3.80E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide-dependent protein kinase 1 (51-359)


(Homo sapiens (Human))
BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 4.00E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) Mutant (E166D)


(Homo sapiens (human))
BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 5.70E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide-dependent protein kinase 1 (51-359)


(Homo sapiens (Human))
BDBM2683
PNG
(2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
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n/an/a 9.00E+3n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1 (51-359)


(Homo sapiens (Human))
BDBM2694
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCCC1CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
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n/an/a 1.40E+4n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair