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Compile Data Set for Download or QSAR

Found 21 hits from Bioinformatics Institute (BII)   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50125790
PNG
(CHEMBL3623846)
Show SMILES OP(O)(=O)[C@H](NC[C@@H]1CCCc2ccccc12)c1ccc(F)cc1
Show InChI InChI=1S/C18H21FNO3P/c19-16-10-8-14(9-11-16)18(24(21,22)23)20-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-2,4,7-11,15,18,20H,3,5-6,12H2,(H2,21,22,23)/t15-,18-/m0/s1
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n/an/an/an/a 5.00E+4n/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Activation of human PDK1 catalytic activity using PIFtide as substrate after 1 hr by phosphor imager analysis in presence of [gamma-32P]-ATP relative...


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125816
PNG
(CHEMBL1439113)
Show SMILES Cc1cccc(C)c1OCCSc1nc2ccccc2n1CC(O)=O
Show InChI InChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Activation of human PDK1 catalytic activity using PIFtide as substrate after 1 hr by phosphor imager analysis in presence of [gamma-32P]-ATP relative...


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125792
PNG
(CHEMBL3623853)
Show SMILES C[C@H](CN[C@H](c1ccc(F)cc1)P(O)(O)=O)c1ccccc1
Show InChI InChI=1S/C16H19FNO3P/c1-12(13-5-3-2-4-6-13)11-18-16(22(19,20)21)14-7-9-15(17)10-8-14/h2-10,12,16,18H,11H2,1H3,(H2,19,20,21)/t12-,16+/m1/s1
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n/an/an/a>2.00E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125794
PNG
(CHEMBL3623852)
Show SMILES OP(O)(=O)[C@H](NCCc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C15H16F2NO3P/c16-13-5-1-11(2-6-13)9-10-18-15(22(19,20)21)12-3-7-14(17)8-4-12/h1-8,15,18H,9-10H2,(H2,19,20,21)/t15-/m0/s1
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n/an/an/a>2.00E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125795
PNG
(CHEMBL3623851)
Show SMILES C[C@@H](CN[C@H](c1ccccc1)P(O)(O)=O)c1ccccc1
Show InChI InChI=1S/C16H20NO3P/c1-13(14-8-4-2-5-9-14)12-17-16(21(18,19)20)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3,(H2,18,19,20)/t13-,16-/m0/s1
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n/an/an/a 1.50E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125797
PNG
(CHEMBL3623850)
Show SMILES C[C@@H](CN[C@H](c1ccc(F)c(F)c1)P(O)(O)=O)c1ccccc1
Show InChI InChI=1S/C16H18F2NO3P/c1-11(12-5-3-2-4-6-12)10-19-16(23(20,21)22)13-7-8-14(17)15(18)9-13/h2-9,11,16,19H,10H2,1H3,(H2,20,21,22)/t11-,16-/m0/s1
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n/an/an/a 8.30E+4n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125798
PNG
(CHEMBL1559959)
Show SMILES Cc1cccc(OCCn2c(SCC(O)=O)nc3ccccc23)c1
Show InChI InChI=1S/C18H18N2O3S/c1-13-5-4-6-14(11-13)23-10-9-20-16-8-3-2-7-15(16)19-18(20)24-12-17(21)22/h2-8,11H,9-10,12H2,1H3,(H,21,22)
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n/an/an/a 7.50E+4n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125800
PNG
(CHEMBL3623849)
Show SMILES OC(=O)CSc1nc2ccccc2n1CCOc1ccccc1
Show InChI InChI=1S/C17H16N2O3S/c20-16(21)12-23-17-18-14-8-4-5-9-15(14)19(17)10-11-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
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n/an/an/a 1.20E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125804
PNG
(CHEMBL1568528)
Show SMILES OC(=O)Cn1c(SCc2cccc3ccccc23)nc2ccccc12
Show InChI InChI=1S/C20H16N2O2S/c23-19(24)12-22-18-11-4-3-10-17(18)21-20(22)25-13-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12-13H2,(H,23,24)
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n/an/an/a 1.20E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50387244
PNG
(CHEMBL1549031)
Show SMILES OC(=O)Cn1c(SCc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C16H14N2O2S/c19-15(20)10-18-14-9-5-4-8-13(14)17-16(18)21-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
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n/an/an/a>2.00E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125807
PNG
(CHEMBL1382642)
Show SMILES Cc1ccccc1OCCSc1nc2ccccc2n1CCC(O)=O
Show InChI InChI=1S/C19H20N2O3S/c1-14-6-2-5-9-17(14)24-12-13-25-19-20-15-7-3-4-8-16(15)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
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n/an/an/a 7.40E+4n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125810
PNG
(CHEMBL3623848)
Show SMILES Cc1cccc(OCCSc2nc3ccccc3n2CC(O)=O)c1C
Show InChI InChI=1S/C19H20N2O3S/c1-13-6-5-9-17(14(13)2)24-10-11-25-19-20-15-7-3-4-8-16(15)21(19)12-18(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)
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n/an/an/a 1.10E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125812
PNG
(CHEMBL3623847)
Show SMILES Cc1ccccc1OCCSc1nc2ccccc2n1CC(O)=O
Show InChI InChI=1S/C18H18N2O3S/c1-13-6-2-5-9-16(13)23-10-11-24-18-19-14-7-3-4-8-15(14)20(18)12-17(21)22/h2-9H,10-12H2,1H3,(H,21,22)
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n/an/an/a 5.00E+4n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125813
PNG
(CHEMBL1310463)
Show SMILES OC(=O)Cn1c(SCCOc2ccccc2F)nc2ccccc12
Show InChI InChI=1S/C17H15FN2O3S/c18-12-5-1-4-8-15(12)23-9-10-24-17-19-13-6-2-3-7-14(13)20(17)11-16(21)22/h1-8H,9-11H2,(H,21,22)
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n/an/an/a>2.00E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125815
PNG
(CHEMBL2139600)
Show SMILES COc1ccccc1OCCSc1nc2ccccc2n1CC(O)=O
Show InChI InChI=1S/C18H18N2O4S/c1-23-15-8-4-5-9-16(15)24-10-11-25-18-19-13-6-2-3-7-14(13)20(18)12-17(21)22/h2-9H,10-12H2,1H3,(H,21,22)
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n/an/an/a>2.00E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM56130
PNG
(2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]ace...)
Show SMILES OC(=O)Cn1c(SCCOc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C17H16N2O3S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)23-11-10-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
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n/an/an/a>2.00E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125816
PNG
(CHEMBL1439113)
Show SMILES Cc1cccc(C)c1OCCSc1nc2ccccc2n1CC(O)=O
Show InChI InChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)
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n/an/an/a 8.00E+3n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125790
PNG
(CHEMBL3623846)
Show SMILES OP(O)(=O)[C@H](NC[C@@H]1CCCc2ccccc12)c1ccc(F)cc1
Show InChI InChI=1S/C18H21FNO3P/c19-16-10-8-14(9-11-16)18(24(21,22)23)20-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-2,4,7-11,15,18,20H,3,5-6,12H2,(H2,21,22,23)/t15-,18-/m0/s1
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n/an/an/a 3.94E+4n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125817
PNG
(CHEMBL3623845)
Show SMILES OC(=O)C\C(=C\c1cccc(c1)C(F)(F)F)c1nc2ccccc2o1
Show InChI InChI=1S/C18H12F3NO3/c19-18(20,21)13-5-3-4-11(9-13)8-12(10-16(23)24)17-22-14-6-1-2-7-15(14)25-17/h1-9H,10H2,(H,23,24)/b12-8-
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n/an/an/a>2.00E+5n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125791
PNG
(CHEMBL3623844)
Show SMILES Cc1ccc(OCCSc2nc3ccccc3n2CC(O)=O)c(C)c1
Show InChI InChI=1S/C19H20N2O3S/c1-13-7-8-17(14(2)11-13)24-9-10-25-19-20-15-5-3-4-6-16(15)21(19)12-18(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
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n/an/an/a 3.91E+4n/an/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50125791
PNG
(CHEMBL3623844)
Show SMILES Cc1ccc(OCCSc2nc3ccccc3n2CC(O)=O)c(C)c1
Show InChI InChI=1S/C19H20N2O3S/c1-13-7-8-17(14(2)11-13)24-9-10-25-19-20-15-5-3-4-6-16(15)21(19)12-18(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
PDB
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KEGG

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PC cid
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UniChem

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Article
PubMed
n/an/an/an/a 4.00E+4n/an/an/an/a



Bioinformatics Institute (BII)

Curated by ChEMBL


Assay Description
Activation of human PDK1 catalytic activity using PIFtide as substrate after 1 hr by phosphor imager analysis in presence of [gamma-32P]-ATP relative...


J Med Chem 58: 8285-91 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01216
BindingDB Entry DOI: 10.7270/Q2NS0WR2
More data for this
Ligand-Target Pair