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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50011289   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50546183
PNG
(CHEMBL4744705)
Show SMILES Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F
PDB
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2.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50546184
PNG
(CHEMBL4758284)
Show SMILES C[C@@H]1COCCN1c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|
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2.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50546185
PNG
(CHEMBL4749136)
Show SMILES [H][C@]12CC[C@]([H])(COC1)N2c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|
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3.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50546186
PNG
(CHEMBL4754767)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1)O2 |r|
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4.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50546185
PNG
(CHEMBL4749136)
Show SMILES [H][C@]12CC[C@]([H])(COC1)N2c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|
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14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in bacul...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50546184
PNG
(CHEMBL4758284)
Show SMILES C[C@@H]1COCCN1c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|
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21n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in bacul...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50546186
PNG
(CHEMBL4754767)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1)O2 |r|
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29n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in bacul...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50546183
PNG
(CHEMBL4744705)
Show SMILES Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F
PDB
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33n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in bacul...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Target of rapamycin complex 2 subunit MAPKAP1


(Homo sapiens)
BDBM50546183
PNG
(CHEMBL4744705)
Show SMILES Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F
PDB
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residue incubated for 1 hr by Western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)
BDBM50546183
PNG
(CHEMBL4744705)
Show SMILES Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F
PDB

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n/an/a 61n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Target of rapamycin complex 2 subunit MAPKAP1


(Homo sapiens)
BDBM50546184
PNG
(CHEMBL4758284)
Show SMILES C[C@@H]1COCCN1c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|
PDB
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n/an/a 64n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residue incubated for 1 hr by Western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Target of rapamycin complex 2 subunit MAPKAP1


(Homo sapiens)
BDBM50546185
PNG
(CHEMBL4749136)
Show SMILES [H][C@]12CC[C@]([H])(COC1)N2c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|
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n/an/a 73n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residue incubated for 1 hr by Western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Target of rapamycin complex 2 subunit MAPKAP1


(Homo sapiens)
BDBM50546186
PNG
(CHEMBL4754767)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1)O2 |r|
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n/an/a 84n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residue incubated for 1 hr by Western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)
BDBM50546185
PNG
(CHEMBL4749136)
Show SMILES [H][C@]12CC[C@]([H])(COC1)N2c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|
PDB

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n/an/a 91n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)
BDBM50546184
PNG
(CHEMBL4758284)
Show SMILES C[C@@H]1COCCN1c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1 |r|
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n/an/a 116n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Target of rapamycin complex subunit LST8


(Homo sapiens)
BDBM50546186
PNG
(CHEMBL4754767)
Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1nc(nc(n1)-c1cnc(N)nc1C(F)F)N1CCOCC1)O2 |r|
PDB

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n/an/a 139n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50546183
PNG
(CHEMBL4744705)
Show SMILES Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2D6 (unknown origin) by fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50546183
PNG
(CHEMBL4744705)
Show SMILES Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50546183
PNG
(CHEMBL4744705)
Show SMILES Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP1A2 (unknown origin) by fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50546183
PNG
(CHEMBL4744705)
Show SMILES Nc1ncc(-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)F
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 (unknown origin) by fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00333
BindingDB Entry DOI: 10.7270/Q2VT1WPR
More data for this
Ligand-Target Pair