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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform' and Ligand = 'BDBM50245520'   
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 delta isoform


(Homo sapiens (Human))
BDBM50245520
PNG
(CHEMBL4093593)
Show SMILES CC1(C)OCCN(C1=O)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N6O2/c1-19(2)18(30)28(5-6-31-19)14-7-11(3-4-12(14)9-24)15-8-13(20(21,22)23)16-17(25)26-10-27-29(15)16/h3-4,7-8,10H,5-6H2,1-2H3,(H2,25,26,27)
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n/an/a 4.10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay


Bioorg Med Chem Lett 27: 2849-2853 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.077
BindingDB Entry DOI: 10.7270/Q25M684R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50245520
PNG
(CHEMBL4093593)
Show SMILES CC1(C)OCCN(C1=O)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N6O2/c1-19(2)18(30)28(5-6-31-19)14-7-11(3-4-12(14)9-24)15-8-13(20(21,22)23)16-17(25)26-10-27-29(15)16/h3-4,7-8,10H,5-6H2,1-2H3,(H2,25,26,27)
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Article
PubMed
n/an/a 4.90n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay


Bioorg Med Chem Lett 27: 2849-2853 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.077
BindingDB Entry DOI: 10.7270/Q25M684R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50245520
PNG
(CHEMBL4093593)
Show SMILES CC1(C)OCCN(C1=O)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N6O2/c1-19(2)18(30)28(5-6-31-19)14-7-11(3-4-12(14)9-24)15-8-13(20(21,22)23)16-17(25)26-10-27-29(15)16/h3-4,7-8,10H,5-6H2,1-2H3,(H2,25,26,27)
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Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr


Bioorg Med Chem Lett 27: 2849-2853 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.077
BindingDB Entry DOI: 10.7270/Q25M684R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50245520
PNG
(CHEMBL4093593)
Show SMILES CC1(C)OCCN(C1=O)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N6O2/c1-19(2)18(30)28(5-6-31-19)14-7-11(3-4-12(14)9-24)15-8-13(20(21,22)23)16-17(25)26-10-27-29(15)16/h3-4,7-8,10H,5-6H2,1-2H3,(H2,25,26,27)
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Article
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n/an/a 390n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr


Bioorg Med Chem Lett 27: 2849-2853 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.077
BindingDB Entry DOI: 10.7270/Q25M684R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50245520
PNG
(CHEMBL4093593)
Show SMILES CC1(C)OCCN(C1=O)c1cc(ccc1C#N)-c1cc(c2c(N)ncnn12)C(F)(F)F
Show InChI InChI=1S/C20H17F3N6O2/c1-19(2)18(30)28(5-6-31-19)14-7-11(3-4-12(14)9-24)15-8-13(20(21,22)23)16-17(25)26-10-27-29(15)16/h3-4,7-8,10H,5-6H2,1-2H3,(H2,25,26,27)
PDB
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PC sid
UniChem

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Article
PubMed
n/an/a 400n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr


Bioorg Med Chem Lett 27: 2849-2853 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.077
BindingDB Entry DOI: 10.7270/Q25M684R
More data for this
Ligand-Target Pair