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PubMed code 21118801

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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))		BDBM92403
PNG
(PDK1 inhibitor, 4)
Show SMILES COc1ccc(cc1)C#Cc1ccc2ncc3ncn(-c4ccc(CCN)cc4)c3c2c1
Show InChI InChI=1S/C27H22N4O/c1-32-23-11-6-19(7-12-23)2-3-21-8-13-25-24(16-21)27-26(17-29-25)30-18-31(27)22-9-4-20(5-10-22)14-15-28/h4-13,16-18H,14-15,28H2,1H3
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n/an/an/an/a 200n/an/an/an/a



Merck Research Laboratories



Assay Description
Enzyme potency (PDK1 EC50)was determined using recombinant, purified full-length human PDK1 enzyme and AKT-Thr-308-tide as substrate.

J Biol Chem 286: 6433-48 (2011)


Article DOI: 10.1074/jbc.M110.156463
BindingDB Entry DOI: 10.7270/Q21C1VGQ
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM92406
PNG
(PDK1 inhibitor, 7)
Show SMILES Fc1ccc(Cn2cccc(C(=O)NC(COc3ccc4[nH]c(=O)[nH]c4c3)c3ccccc3)c2=O)cc1F
Show InChI InChI=1S/C28H20F2N4O4/c29-21-10-8-17(13-22(21)30)15-34-12-4-7-20(27(34)36)26(35)31-25(18-5-2-1-3-6-18)16-38-19-9-11-23-24(14-19)33-28(37)32-23/h1-14,25H,15-16H2,(H,31,35)
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories



Assay Description
Enzyme potency (PDK1 EC50)was determined using recombinant, purified full-length human PDK1 enzyme and AKT-Thr-308-tide as substrate.

J Biol Chem 286: 6433-48 (2011)


Article DOI: 10.1074/jbc.M110.156463
BindingDB Entry DOI: 10.7270/Q21C1VGQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM92402
PNG
(PDK1 inhibitor, 2)
Show SMILES CC(Nc1nc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)C#CC1CC1)C(C)(C)C
Show InChI InChI=1S/C26H27N5O/c1-15(26(2,3)4)30-24-20-10-9-17(19-13-28-29-14-19)11-21(20)22-23(31-24)18(12-27-25(22)32)8-7-16-5-6-16/h9-16H,5-6H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)
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n/an/an/an/a 9n/an/an/an/a



Merck Research Laboratories



Assay Description
Enzyme potency (PDK1 EC50)was determined using recombinant, purified full-length human PDK1 enzyme and AKT-Thr-308-tide as substrate.

J Biol Chem 286: 6433-48 (2011)


Article DOI: 10.1074/jbc.M110.156463
BindingDB Entry DOI: 10.7270/Q21C1VGQ
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM92404
PNG
(CHEMBL250843 | PDK1 inhibitor, 5)
Show SMILES Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(Cl)cc21
Show InChI InChI=1S/C14H15ClN4O/c1-8-12-13(18-17-8)10-7-9(15)3-4-11(10)19(14(12)20)6-2-5-16/h3-4,7H,2,5-6,16H2,1H3,(H,17,18)
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n/an/an/an/a 9n/an/an/an/a



Merck Research Laboratories



Assay Description
Enzyme potency (PDK1 EC50)was determined using recombinant, purified full-length human PDK1 enzyme and AKT-Thr-308-tide as substrate.

J Biol Chem 286: 6433-48 (2011)


Article DOI: 10.1074/jbc.M110.156463
BindingDB Entry DOI: 10.7270/Q21C1VGQ
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM26198
PNG
(4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11....)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories



Assay Description
Enzyme potency (PDK1 EC50)was determined using recombinant, purified full-length human PDK1 enzyme and AKT-Thr-308-tide as substrate.

J Biol Chem 286: 6433-48 (2011)


Article DOI: 10.1074/jbc.M110.156463
BindingDB Entry DOI: 10.7270/Q21C1VGQ
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM17051
PNG
(BX-795 | BX-795, 3 | N-(3-{[5-iodo-4-({3-[(thiophe...)
Show SMILES Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1
Show InChI InChI=1S/C23H26IN7O2S/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/an/an/a 26n/an/an/an/a



Merck Research Laboratories



Assay Description
Enzyme potency (PDK1 EC50)was determined using recombinant, purified full-length human PDK1 enzyme and AKT-Thr-308-tide as substrate.

J Biol Chem 286: 6433-48 (2011)


Article DOI: 10.1074/jbc.M110.156463
BindingDB Entry DOI: 10.7270/Q21C1VGQ
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM92405
PNG
(PDK1 inhibitor, 6)
Show SMILES Cc1[nH]nc(-c2nc3cc4c[nH][nH]c4cc3n2)c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C18H20N8O/c1-9-15(18(27)21-11-2-4-19-5-3-11)16(26-24-9)17-22-13-6-10-8-20-25-12(10)7-14(13)23-17/h6-8,11,19-20,25H,2-5H2,1H3,(H,21,27)(H,24,26)
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n/an/an/an/a 12n/an/an/an/a



Merck Research Laboratories



Assay Description
Enzyme potency (PDK1 EC50)was determined using recombinant, purified full-length human PDK1 enzyme and AKT-Thr-308-tide as substrate.

J Biol Chem 286: 6433-48 (2011)


Article DOI: 10.1074/jbc.M110.156463
BindingDB Entry DOI: 10.7270/Q21C1VGQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%