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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform' and Ligand = 'BDBM50380363'   
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))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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20n/an/an/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay


J Med Chem 61: 10084-10105 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01262
BindingDB Entry DOI: 10.7270/Q2X92F07
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay


J Med Chem 62: 6992-7014 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00390
BindingDB Entry DOI: 10.7270/Q2RF5Z80
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 25n/an/an/an/an/an/a



Shanghai Haiyan Pharmaceutical Technology Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of p110alpha H1047R mutant (unknown origin)


ACS Med Chem Lett 9: 719-724 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00167
BindingDB Entry DOI: 10.7270/Q21V5HK8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha using 1-alpha-phosphotidylinositol as substrate by ATP depletion assay


ACS Med Chem Lett 2: 774-779 (2011)


Article DOI: 10.1021/ml200156t
BindingDB Entry DOI: 10.7270/Q2N29XXW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 30n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


Bioorg Med Chem Lett 25: 1730-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.067
BindingDB Entry DOI: 10.7270/Q20003RQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 30n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


Eur J Med Chem 96: 382-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.037
BindingDB Entry DOI: 10.7270/Q2XS5X3B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 44n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00267
BindingDB Entry DOI: 10.7270/Q28P64KJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 45n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor


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))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 50n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach


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


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 52n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay


J Med Chem 63: 122-139 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00622
BindingDB Entry DOI: 10.7270/Q21G0QPD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 52n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3K p110alpha subunit using [gamma33P]ATP by filter binding assay


ACS Med Chem Lett 2: 774-779 (2011)


Article DOI: 10.1021/ml200156t
BindingDB Entry DOI: 10.7270/Q2N29XXW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea


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


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 52n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of PI3K p110alpha (unknown origin)


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111718
BindingDB Entry DOI: 10.7270/Q23J3HCB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Rattus norvegicus (Rat))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 117n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00267
BindingDB Entry DOI: 10.7270/Q28P64KJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/an/a 3.5n/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