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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform' and Ligand = 'BDBM50420714'   
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 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
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MCE
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Article
PubMed
2.30n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by H...


Bioorg Med Chem Lett 27: 2536-2543 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.090
BindingDB Entry DOI: 10.7270/Q2N87CZ1
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
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CHEMBL
MCE
PC cid
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UniChem

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Article
PubMed
2.30n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of full-length human P110alpha (1 to 1068 residues)/N-terminal GST-fused p85alpha (1 to 724 residues) expressed in baculovirus expression ...


Bioorg Med Chem Lett 27: 4794-4799 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.059
BindingDB Entry DOI: 10.7270/Q2F76G4X
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
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CHEMBL
MCE
PC cid
PC sid
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Article
PubMed
2.30n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay


Bioorg Med Chem Lett 22: 3460-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
PDB

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
MCE
PC cid
PC sid
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Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus ex...


Bioorg Med Chem Lett 27: 2536-2543 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.090
BindingDB Entry DOI: 10.7270/Q2N87CZ1
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
PDB

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.34n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay


Bioorg Med Chem Lett 22: 3460-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair