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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform' and Ligand = 'BDBM50240975'   
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))
BDBM50240975
PNG
(CHEMBL4084907)
Show SMILES Nc1cc(c(cn1)-c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
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Article
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17n/an/an/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FR...


J Med Chem 62: 6241-6261 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00525
BindingDB Entry DOI: 10.7270/Q29G5R5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50240975
PNG
(CHEMBL4084907)
Show SMILES Nc1cc(c(cn1)-c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria


Citation and Details
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50240975
PNG
(CHEMBL4084907)
Show SMILES Nc1cc(c(cn1)-c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
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Article
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n/an/a 33n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114039
BindingDB Entry DOI: 10.7270/Q2TT4VZR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50240975
PNG
(CHEMBL4084907)
Show SMILES Nc1cc(c(cn1)-c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
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n/an/a 33n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50240975
PNG
(CHEMBL4084907)
Show SMILES Nc1cc(c(cn1)-c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
PDB
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CHEMBL
MCE
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PC sid
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Article
PubMed
n/an/a 33n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50240975
PNG
(CHEMBL4084907)
Show SMILES Nc1cc(c(cn1)-c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
PDB
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CHEMBL
MCE
PC cid
PC sid
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UniChem

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Article
PubMed
n/an/an/a 1.5n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair