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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50042762   
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


(Homo sapiens (human))
BDBM50401910
PNG
(CHEMBL2207217)
Show SMILES Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1
Show InChI InChI=1S/C23H26BrN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
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n/an/a 2.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [gamma33P]ATP from human TBK1 expressed in insect sf21 cells measured for 30 mins


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM17004
PNG
(BX-517 | Indolinone based inhibitor, 4i | [(3Z)-2-...)
Show SMILES C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
Show InChI InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin)


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50401910
PNG
(CHEMBL2207217)
Show SMILES Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1
Show InChI InChI=1S/C23H26BrN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
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n/an/a 9.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human IKKepsilon expressed in insect sf21 cells using MBP as substrate measured for 30 mins


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50341243
PNG
((3S,6R)-1-[6-(3-Amino-1H-indazol-6-yl)-2-(methylam...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](CC[C@H]1C)C(=O)NC1CCCCC1
Show InChI InChI=1S/C25H34N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h10-13,15,17-18H,3-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length PDK1 (unknown origin) expressed in insect cells assessed as inhibition of Akt activation measured for 30 mins i...


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50401910
PNG
(CHEMBL2207217)
Show SMILES Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1
Show InChI InChI=1S/C23H26BrN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [gamma33P]ATP from human PDK1 expressed in insect sf21 cells measured for 30 mins


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50401910
PNG
(CHEMBL2207217)
Show SMILES Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1
Show InChI InChI=1S/C23H26BrN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B expressed in insect sf21 cells using LRRLSLGLRRLSLGLRRLSLGLRRLSLG peptide as substrate measured for 30 mins


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50430628
PNG
(CHEMBL2332032)
Show SMILES OP(O)(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C13H23O21P5/c14-35(15,16)30-9-8(29-6-7-4-2-1-3-5-7)10(31-36(17,18)19)12(33-38(23,24)25)13(34-39(26,27)28)11(9)32-37(20,21)22/h1-5,8-13H,6H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)/t8-,9-,10-,11+,12-,13-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin)


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM17053
PNG
(BX-320 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcar...)
Show SMILES CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
Show InChI InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of N terminal His-tagged human recombinant PDK1 using H2NARRRGVTTKTFCGT peptide as substrate assessed as substrate phosphorylation after 4...


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50372471
PNG
(CHEMBL272265)
Show SMILES N#CCc1ccc(cc1)-n1cnc2cnc3ccc(cc3c12)C#Cc1cccnc1
Show InChI InChI=1S/C25H15N5/c26-12-11-18-5-8-21(9-6-18)30-17-29-24-16-28-23-10-7-19(14-22(23)25(24)30)3-4-20-2-1-13-27-15-20/h1-2,5-10,13-17H,11H2
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n/an/a 34n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin)


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM19087
PNG
(15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8....)
Show SMILES COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
Show InChI InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin)


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50430628
PNG
(CHEMBL2332032)
Show SMILES OP(O)(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C13H23O21P5/c14-35(15,16)30-9-8(29-6-7-4-2-1-3-5-7)10(31-36(17,18)19)12(33-38(23,24)25)13(34-39(26,27)28)11(9)32-37(20,21)22/h1-5,8-13H,6H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)/t8-,9-,10-,11+,12-,13-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MTOR (unknown origin)


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50430629
PNG
(CHEMBL2332031 | US8741944, 71)
Show SMILES NC(N)=Nc1ccc(cc1)-n1nc(cc1-c1ccc2c(ccc3ccccc23)c1)C(F)(F)F
Show InChI InChI=1S/C25H18F3N5/c26-25(27,28)23-14-22(33(32-23)19-10-8-18(9-11-19)31-24(29)30)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,(H4,29,30,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant PDK1 (unknown origin) using RPRAATF peptide as substrate assessed as substrate phosphorylation by scintillation counting an...


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50430630
PNG
(CHEMBL1650595 | US8741944, 70)
Show SMILES NCC(=O)Nc1ccc(cc1)-n1nc(cc1-c1ccc2c(ccc3ccccc23)c1)C(F)(F)F
Show InChI InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
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n/an/a 5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant PDK1 (unknown origin) using RPRAATF peptide as substrate assessed as substrate phosphorylation by scintillation counting an...


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM92492
PNG
(Alkaloid 1)
Show SMILES CCNC(=O)O[C@@H]1CC[C@@H]2[C@H](C[C@H]1N2Cc1ccccc1)C(=O)Nc1ccc(cc1)N(C)C
Show InChI InChI=1S/C26H34N4O3/c1-4-27-26(32)33-24-15-14-22-21(16-23(24)30(22)17-18-8-6-5-7-9-18)25(31)28-19-10-12-20(13-11-19)29(2)3/h5-13,21-24H,4,14-17H2,1-3H3,(H,27,32)(H,28,31)/t21-,22+,23+,24+/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of middle T-tagged at N terminus (MEYMPME) full length human recombinant PDK1 using PDKtide as substrate incubated for 10 mins prior to su...


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM92492
PNG
(Alkaloid 1)
Show SMILES CCNC(=O)O[C@@H]1CC[C@@H]2[C@H](C[C@H]1N2Cc1ccccc1)C(=O)Nc1ccc(cc1)N(C)C
Show InChI InChI=1S/C26H34N4O3/c1-4-27-26(32)33-24-15-14-22-21(16-23(24)30(22)17-18-8-6-5-7-9-18)25(31)28-19-10-12-20(13-11-19)29(2)3/h5-13,21-24H,4,14-17H2,1-3H3,(H,27,32)(H,28,31)/t21-,22+,23+,24+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of middle T-tagged at N terminus (MEYMPME) full length human recombinant PDK1 using Thr-308tide as substrate incubated for 10 mins prior t...


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50321382
PNG
(2-(3-(4-chlorophenyl)-3-oxo-1-phenylpropylthio)ace...)
Show SMILES OC(=O)CSC(CC(=O)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11-17(20)21)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,20,21)
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n/an/an/an/a 1.33E+5n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive binding affinity to GST-PDK1 (unknown origin) preincubated for 1 to 10 mins by surface plasmon resonance in presence of biotin-PIFtide


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50321382
PNG
(2-(3-(4-chlorophenyl)-3-oxo-1-phenylpropylthio)ace...)
Show SMILES OC(=O)CSC(CC(=O)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11-17(20)21)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,20,21)
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n/an/an/a 1.80E+4n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PDK1 (unknown origin) by isothermal titration calorimetric assay


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair