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Compile Data Set for Download or QSAR

Found 8496 hits of ic50 data for polymerid = 1622   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM50089328
PNG
(CHEMBL3577914)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nc(N)nc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H18F2N6O3S/c1-36-24-21(33-37(34,35)22-5-3-17(26)12-19(22)27)11-16(13-30-24)15-2-4-20-18(10-15)23(32-25(28)31-20)14-6-8-29-9-7-14/h2-13,33H,1H3,(H2,28,31,32)
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n/an/a 0.0700n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay

ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50089318
PNG
(CHEMBL3577911)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncnc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-22(32-36(33,34)23-5-3-18(26)12-20(23)27)11-17(13-29-25)16-2-4-21-19(10-16)24(31-14-30-21)15-6-8-28-9-7-15/h2-14,32H,1H3
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n/an/a 0.0950n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay

ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50089321
PNG
(CHEMBL3577908)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccncc3)c2c1
Show InChI InChI=1S/C26H18F2N4O3S/c1-35-26-24(32-36(33,34)25-5-3-19(27)14-22(25)28)13-18(15-31-26)17-2-4-23-21(12-17)20(8-11-30-23)16-6-9-29-10-7-16/h2-15,32H,1H3
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n/an/a 0.100n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay

ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 0.100n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112904
BindingDB Entry DOI: 10.7270/Q2XP791Q
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50579637
PNG
(CHEMBL4878958)
Show SMILES COc1ncc-2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
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n/an/a 0.130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00412
BindingDB Entry DOI: 10.7270/Q2FX7F91
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108190
PNG
(US8598157, I-67)
Show SMILES CCc1ncnc(N2CCN(CC2)S(C)(=O)=O)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H27FN6O4S2/c1-4-23-22(25(29-17-28-23)31-11-13-32(14-12-31)37(3,33)34)10-5-19-15-24(18(2)27-16-19)30-38(35,36)21-8-6-20(26)7-9-21/h6-9,15-17,30H,4,11-14H2,1-3H3
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US Patent
n/an/a 0.140n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50089305
PNG
(CHEMBL3577927)
Show SMILES Clc1ccc(s1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C20H11Cl2N5O2S3/c21-16-1-2-17(31-16)32(28,29)27-14-7-12(9-24-19(14)22)15-8-13-18(11-3-5-23-6-4-11)25-10-26-20(13)30-15/h1-10,27H
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n/an/a 0.150n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay

ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50546014
PNG
(CHEMBL4780201)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncnc(Nc3cnn(CCO)c3)c2c1
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kalpha (unknown origin) using lipid as substrate incubated for 15 mins followed by substrate addition and measured after 60 mins ADP...

Citation and Details

Article DOI: 10.1016/j.bmc.2019.04.024
BindingDB Entry DOI: 10.7270/Q2T1577B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50320097
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCOCC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.53,-10.46,;-2.53,-12,;-1.2,-12.77,;-1.2,-14.32,;.14,-15.09,;1.47,-14.31,;2.94,-14.78,;3.85,-13.53,;2.94,-12.28,;3.54,-10.86,;2.77,-9.53,;3.4,-8.12,;2.25,-7.1,;2.25,-5.57,;.92,-4.79,;-.41,-5.57,;-1.75,-4.8,;-1.76,-3.26,;-.43,-2.49,;-3.1,-2.5,;-3.11,-.97,;-1.78,-.2,;-1.79,1.34,;-3.12,2.1,;-4.45,1.31,;-4.44,-.22,;-3.14,3.63,;-1.81,4.41,;-4.47,4.39,;-4.48,5.92,;-5.81,6.68,;-7.13,5.91,;-7.13,4.37,;-5.79,3.61,;-.41,-7.11,;.92,-7.86,;1.24,-9.37,;.21,-10.52,;1.47,-12.77,;.14,-12,;5.39,-13.53,;6.29,-14.78,;5.81,-16.25,;7.75,-14.31,;7.75,-12.77,;9,-11.86,;6.29,-12.29,;5.81,-10.82,)|
Show InChI InChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108193
PNG
(US8598157, I-70)
Show SMILES C[C@H]1COCCN1c1ncnc(C)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccccc2)c1 |r|
Show InChI InChI=1S/C24H25N5O3S/c1-17-15-32-12-11-29(17)24-22(18(2)26-16-27-24)10-9-20-13-23(19(3)25-14-20)28-33(30,31)21-7-5-4-6-8-21/h4-8,13-14,16-17,28H,11-12,15H2,1-3H3/t17-/m0/s1
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US Patent
n/an/a 0.200n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50349619
PNG
(CHEMBL1808977)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(O[C@H]3CCOC3)nc(n2)N2CCOCC2)cc1 |r|
Show InChI InChI=1S/C30H38N8O5/c1-36(2)13-14-37(3)27(39)22-6-10-24(11-7-22)32-29(40)31-23-8-4-21(5-9-23)26-33-28(38-15-18-41-19-16-38)35-30(34-26)43-25-12-17-42-20-25/h4-11,25H,12-20H2,1-3H3,(H2,31,32,40)/t25-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay

Bioorg Med Chem Lett 21: 4773-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.063
BindingDB Entry DOI: 10.7270/Q20C4W4G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50320098
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCN(C)CC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.98,-34.6,;-2.98,-36.14,;-1.64,-36.92,;-1.65,-38.46,;-.31,-39.23,;1.02,-38.45,;2.49,-38.93,;3.4,-37.68,;2.49,-36.43,;3.09,-35.01,;2.32,-33.67,;2.95,-32.27,;1.8,-31.25,;1.8,-29.71,;.47,-28.94,;-.86,-29.72,;-2.2,-28.95,;-2.21,-27.41,;-.87,-26.64,;-3.55,-26.65,;-3.56,-25.12,;-2.23,-24.34,;-2.24,-22.81,;-3.57,-22.05,;-4.9,-22.84,;-4.88,-24.36,;-3.58,-20.52,;-2.26,-19.74,;-4.92,-19.76,;-4.92,-18.23,;-6.25,-17.48,;-7.57,-18.25,;-8.9,-17.49,;-7.56,-19.78,;-6.23,-20.55,;-.85,-31.25,;.47,-32.01,;.79,-33.52,;-.24,-34.67,;1.02,-36.91,;-.31,-36.14,;4.94,-37.68,;5.84,-38.93,;5.36,-40.39,;7.3,-38.45,;7.3,-36.91,;8.55,-36,;5.84,-36.43,;5.36,-34.96,)|
Show InChI InChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50089303
PNG
(CHEMBL3577925)
Show SMILES Fc1ccc(c(F)c1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C22H12ClF2N5O2S2/c23-21-17(30-34(31,32)19-2-1-14(24)8-16(19)25)7-13(10-27-21)18-9-15-20(12-3-5-26-6-4-12)28-11-29-22(15)33-18/h1-11,30H
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n/an/a 0.230n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay

ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50579634
PNG
(CHEMBL4860369)
Show SMILES COc1ncc-2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
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n/an/a 0.230n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00412
BindingDB Entry DOI: 10.7270/Q2FX7F91
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25041
PNG
(N'-[(1E)-{6-cyanoimidazo[1,2-a]pyridin-3-yl}methyl...)
Show SMILES CN(\N=C\c1cnc2ccc(cn12)C#N)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C17H14N6O4S/c1-12-3-5-14(23(24)25)7-16(12)28(26,27)21(2)20-10-15-9-19-17-6-4-13(8-18)11-22(15)17/h3-7,9-11H,1-2H3/b20-10+
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n/an/a 0.260n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Bioorg Med Chem 15: 5837-44 (2007)


Article DOI: 10.1016/j.bmc.2007.05.070
BindingDB Entry DOI: 10.7270/Q2X928M7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50089329
PNG
(CHEMBL3577913)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nncc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)16-2-4-22-19(10-16)20(14-30-31-22)15-6-8-28-9-7-15/h2-14,32H,1H3
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n/an/a 0.270n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay

ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108163
PNG
(US8598157, I-40)
Show SMILES Cc1ncc(cc1NS(=O)(=O)c1ccccc1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H23N5O3S/c1-17-21(23(26-16-25-17)28-10-12-31-13-11-28)9-8-19-14-22(18(2)24-15-19)27-32(29,30)20-6-4-3-5-7-20/h3-7,14-16,27H,10-13H2,1-2H3
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n/an/a 0.280n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50145416
PNG
(GSK2126458 | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 0.300n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113249
BindingDB Entry DOI: 10.7270/Q2PC3641
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50320099
PNG
(CHEMBL1082619 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(17.28,-35.65,;17.28,-37.19,;18.62,-37.96,;18.61,-39.51,;19.95,-40.28,;21.28,-39.5,;22.75,-39.97,;23.66,-38.72,;22.75,-37.47,;23.35,-36.05,;22.58,-34.72,;23.21,-33.32,;22.06,-32.29,;22.06,-30.76,;20.73,-29.99,;19.4,-30.77,;18.06,-30,;18.05,-28.46,;19.39,-27.68,;16.71,-27.69,;16.7,-26.16,;18.03,-25.39,;18.02,-23.86,;16.69,-23.1,;15.36,-23.88,;15.38,-25.41,;16.67,-21.56,;18,-20.79,;15.34,-20.81,;15.33,-19.27,;14.02,-21.59,;12.68,-20.83,;11.36,-21.61,;10.03,-20.85,;11.38,-23.14,;19.4,-32.3,;20.73,-33.06,;21.05,-34.56,;20.02,-35.71,;21.28,-37.96,;19.95,-37.19,;25.2,-38.72,;26.1,-39.97,;25.62,-41.44,;27.56,-39.5,;27.56,-37.96,;28.81,-37.05,;26.1,-37.48,;25.62,-36.01,)|
Show InChI InChI=1S/C37H39N7O5/c1-21-33(22(2)44(6)41-21)34-28(27-19-26(48-7)13-14-30(27)40-34)20-32-35(45)29-18-25(12-15-31(29)49-32)39-37(47)38-24-10-8-23(9-11-24)36(46)43(5)17-16-42(3)4/h8-15,18-20,40H,16-17H2,1-7H3,(H2,38,39,47)/b32-20+
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50089304
PNG
(CHEMBL3577926)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C22H13ClFN5O2S2/c23-21-18(29-33(30,31)16-3-1-15(24)2-4-16)9-14(11-26-21)19-10-17-20(13-5-7-25-8-6-13)27-12-28-22(17)32-19/h1-12,29H
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n/an/a 0.300n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay

ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108207
PNG
(US8598157, I-84)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(Cl)cc1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H22ClN5O4S/c1-16-20(22(27-15-26-16)29-9-11-33-12-10-29)8-3-17-13-21(23(32-2)25-14-17)28-34(30,31)19-6-4-18(24)5-7-19/h4-7,13-15,28H,9-12H2,1-2H3
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n/an/a 0.300n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25036
PNG
(CHEMBL393525 | N'-[(1E)-{6-bromoimidazo[1,2-a]pyri...)
Show SMILES CN(\N=C\c1cnc2ccc(Br)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
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n/an/a 0.300n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...

Bioorg Med Chem 15: 5837-44 (2007)


Article DOI: 10.1016/j.bmc.2007.05.070
BindingDB Entry DOI: 10.7270/Q2X928M7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50145416
PNG
(GSK2126458 | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 0.340n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kalpha (unknown origin) using lipid as substrate incubated for 15 mins followed by substrate addition and measured after 60 mins ADP...

Citation and Details

Article DOI: 10.1016/j.bmc.2019.04.024
BindingDB Entry DOI: 10.7270/Q2T1577B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108208
PNG
(US8598157, I-85)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(Cl)s1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H20ClN5O4S2/c1-14-16(20(25-13-24-14)27-7-9-31-10-8-27)4-3-15-11-17(21(30-2)23-12-15)26-33(28,29)19-6-5-18(22)32-19/h5-6,11-13,26H,7-10H2,1-2H3
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n/an/a 0.380n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108209
PNG
(US8598157, I-86)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1cccs1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H21N5O4S2/c1-15-17(20(24-14-23-15)26-7-9-30-10-8-26)6-5-16-12-18(21(29-2)22-13-16)25-32(27,28)19-4-3-11-31-19/h3-4,11-14,25H,7-10H2,1-2H3
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n/an/a 0.390n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50502319
PNG
(CHEMBL4515169)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1ccc2ncnc(NC3CCN(CC3)C(C)=O)c2c1
Show InChI InChI=1S/C22H26N6O4S/c1-14(29)28-8-6-17(7-9-28)26-21-18-10-15(4-5-19(18)24-13-25-21)16-11-20(27-33(3,30)31)22(32-2)23-12-16/h4-5,10-13,17,27H,6-9H2,1-3H3,(H,24,25,26)
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n/an/a 0.400n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescen...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.05.043
BindingDB Entry DOI: 10.7270/Q2833W8M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of wild type human PI3K p110alpha using PIP2 as substrate by TR-FRET assay

J Med Chem 61: 4656-4687 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01019
BindingDB Entry DOI: 10.7270/Q2RR22GW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/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))		BDBM50320095
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES CNC(=O)Nc1ccc2O\C(=C\c3c([nH]c4c(F)cc(OC)cc34)-c3c(C)nn(C)c3C)C(=O)c2c1 |(15.41,-12.32,;16.73,-11.54,;18.07,-12.3,;19.4,-11.53,;18.07,-13.84,;19.41,-14.61,;20.75,-13.83,;22.07,-14.6,;22.07,-16.14,;23.22,-17.16,;22.59,-18.56,;23.36,-19.9,;22.76,-21.32,;23.67,-22.57,;22.77,-23.82,;21.3,-23.34,;19.96,-24.12,;19.97,-25.65,;18.63,-23.35,;18.63,-21.81,;17.29,-21.03,;17.29,-19.49,;19.96,-21.03,;21.3,-21.8,;25.21,-22.57,;26.11,-23.81,;25.63,-25.28,;27.57,-23.34,;27.57,-21.8,;28.82,-20.89,;26.11,-21.32,;25.63,-19.85,;21.06,-18.41,;20.03,-19.56,;20.75,-16.9,;19.42,-16.14,)|
Show InChI InChI=1S/C26H24FN5O4/c1-12-22(13(2)32(4)31-12)24-17(16-9-15(35-5)10-19(27)23(16)30-24)11-21-25(33)18-8-14(29-26(34)28-3)6-7-20(18)36-21/h6-11,30H,1-5H3,(H2,28,29,34)/b21-11+
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50320103
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES CNC(=O)Nc1ccc2O\C(=C\c3c([nH]c4ccc(OC)cc34)-c3c(C)nn(C)c3C)C(=O)c2c1 |(-6.21,5.21,;-4.89,5.98,;-3.55,5.22,;-2.22,5.99,;-3.55,3.68,;-2.21,2.91,;-.87,3.69,;.45,2.92,;.45,1.39,;1.6,.37,;.97,-1.04,;1.74,-2.37,;1.14,-3.79,;2.05,-5.04,;1.14,-6.29,;-.32,-5.82,;-1.66,-6.59,;-2.99,-5.82,;-2.99,-4.28,;-4.33,-3.51,;-4.33,-1.97,;-1.66,-3.51,;-.32,-4.27,;3.59,-5.04,;4.49,-6.29,;4.01,-7.75,;5.95,-5.81,;5.95,-4.27,;7.2,-3.36,;4.49,-3.79,;4.01,-2.33,;-.56,-.88,;-1.59,-2.03,;-.87,.63,;-2.2,1.38,)|
Show InChI InChI=1S/C26H25N5O4/c1-13-23(14(2)31(4)30-13)24-18(17-11-16(34-5)7-8-20(17)29-24)12-22-25(32)19-10-15(28-26(33)27-3)6-9-21(19)35-22/h6-12,29H,1-5H3,(H2,27,28,33)/b22-12+
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108124
PNG
(US8598157, I-1)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccccc1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H23N5O4S/c1-17-20(22(26-16-25-17)28-10-12-32-13-11-28)9-8-18-14-21(23(31-2)24-15-18)27-33(29,30)19-6-4-3-5-7-19/h3-7,14-16,27H,10-13H2,1-2H3
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n/an/a 0.400n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50349621
PNG
(CHEMBL1808979)
Show SMILES COc1nc(nc(n1)-c1ccc(NC(=O)Nc2ccc(cc2)C(=O)N(C)CCN(C)C)cc1)N1CCOCC1
Show InChI InChI=1S/C27H34N8O4/c1-33(2)13-14-34(3)24(36)20-7-11-22(12-8-20)29-26(37)28-21-9-5-19(6-10-21)23-30-25(32-27(31-23)38-4)35-15-17-39-18-16-35/h5-12H,13-18H2,1-4H3,(H2,28,29,37)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay

Bioorg Med Chem Lett 21: 4773-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.063
BindingDB Entry DOI: 10.7270/Q20C4W4G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50308156
PNG
(CHEMBL592615 | N-[2-(Dimethylamino)ethyl]-4-({[4-(...)
Show SMILES CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C29H37N9O4/c1-36(2)12-11-30-26(39)22-5-9-24(10-6-22)32-29(40)31-23-7-3-21(4-8-23)25-33-27(37-13-17-41-18-14-37)35-28(34-25)38-15-19-42-20-16-38/h3-10H,11-20H2,1-2H3,(H,30,39)(H2,31,32,40)
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

J Med Chem 53: 2636-45 (2010)


Article DOI: 10.1021/jm901830p
BindingDB Entry DOI: 10.7270/Q2862HDH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

J Med Chem 53: 2636-45 (2010)


Article DOI: 10.1021/jm901830p
BindingDB Entry DOI: 10.7270/Q2862HDH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50378663
PNG
(CHEMBL1204015)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C30H39N9O4/c1-36(2)12-13-37(3)27(40)23-6-10-25(11-7-23)32-30(41)31-24-8-4-22(5-9-24)26-33-28(38-14-18-42-19-15-38)35-29(34-26)39-16-20-43-21-17-39/h4-11H,12-21H2,1-3H3,(H2,31,32,41)
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

J Med Chem 53: 2636-45 (2010)


Article DOI: 10.1021/jm901830p
BindingDB Entry DOI: 10.7270/Q2862HDH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50388111
PNG
(CHEMBL2058163)
Show SMILES NC(=O)c1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C15H16N8O2/c16-12(24)11-8-23-7-10(9-5-18-15(17)19-6-9)20-13(14(23)21-11)22-1-3-25-4-2-22/h5-8H,1-4H2,(H2,16,24)(H2,17,18,19)
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n/an/a 0.400n/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha assessed as accumulation of ADP

Bioorg Med Chem Lett 22: 5208-14 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.093
BindingDB Entry DOI: 10.7270/Q24Q7W1Z
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay

Bioorg Med Chem Lett 21: 4773-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.063
BindingDB Entry DOI: 10.7270/Q20C4W4G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108153
PNG
(US8598157, I-30)
Show SMILES Cc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H22FN5O3S/c1-16-21(23(27-15-26-16)29-9-11-32-12-10-29)8-3-18-13-22(17(2)25-14-18)28-33(30,31)20-6-4-19(24)5-7-20/h4-7,13-15,28H,9-12H2,1-2H3
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n/an/a 0.430n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50579636
PNG
(CHEMBL4876895)
Show SMILES COc1ncc-2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3c(C)c-2sc13
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n/an/a 0.430n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00412
BindingDB Entry DOI: 10.7270/Q2FX7F91
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108152
PNG
(US8598157, I-29)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H21F2N5O4S/c1-15-18(22(28-14-27-15)30-7-9-34-10-8-30)5-3-16-11-20(23(33-2)26-13-16)29-35(31,32)21-6-4-17(24)12-19(21)25/h4,6,11-14,29H,7-10H2,1-2H3
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n/an/a 0.440n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108206
PNG
(US8598157, I-83)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccccc1C(F)(F)F)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C24H22F3N5O4S/c1-16-18(22(30-15-29-16)32-9-11-36-12-10-32)8-7-17-13-20(23(35-2)28-14-17)31-37(33,34)21-6-4-3-5-19(21)24(25,26)27/h3-6,13-15,31H,9-12H2,1-2H3
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n/an/a 0.440n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108179
PNG
(US8598157, I-56)
Show SMILES Cc1ncc(cc1NS(=O)(=O)c1ccnn1C)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H23N7O3S/c1-15-18(21(24-14-23-15)28-8-10-31-11-9-28)5-4-17-12-19(16(2)22-13-17)26-32(29,30)20-6-7-25-27(20)3/h6-7,12-14,26H,8-11H2,1-3H3
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n/an/a 0.440n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108210
PNG
(US8598157, I-87)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccnn1C)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H23N7O4S/c1-15-17(20(24-14-23-15)28-8-10-32-11-9-28)5-4-16-12-18(21(31-3)22-13-16)26-33(29,30)19-6-7-25-27(19)2/h6-7,12-14,26H,8-11H2,1-3H3
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n/an/a 0.450n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108143
PNG
(US8598157, I-20)
Show SMILES Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C22H19F2N5O3S/c1-15-19(22(27-14-26-15)29-6-8-32-9-7-29)4-2-16-10-18(13-25-12-16)28-33(30,31)21-5-3-17(23)11-20(21)24/h3,5,10-14,28H,6-9H2,1H3
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n/an/a 0.460n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108142
PNG
(US8598157, I-19)
Show SMILES Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C22H21N5O3S/c1-17-21(22(25-16-24-17)27-9-11-30-12-10-27)8-7-18-13-19(15-23-14-18)26-31(28,29)20-5-3-2-4-6-20/h2-6,13-16,26H,9-12H2,1H3
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n/an/a 0.460n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108191
PNG
(US8598157, I-68)
Show SMILES CCc1ncnc(N2CCN(CC2)C(C)=O)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-24-23(26(30-17-29-24)33-13-11-32(12-14-33)19(3)34)10-5-20-15-25(18(2)28-16-20)31-37(35,36)22-8-6-21(27)7-9-22/h6-9,15-17,31H,4,11-14H2,1-3H3
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n/an/a 0.470n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108175
PNG
(US8598157, I-52)
Show SMILES Cc1ncc(cc1NS(=O)(=O)c1ccc(Cl)s1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H20ClN5O3S2/c1-14-17(21(25-13-24-14)27-7-9-30-10-8-27)4-3-16-11-18(15(2)23-12-16)26-32(28,29)20-6-5-19(22)31-20/h5-6,11-13,26H,7-10H2,1-2H3
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n/an/a 0.470n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM108189
PNG
(US8598157, I-66)
Show SMILES CCc1ncnc(N2CCC(O)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H26FN5O3S/c1-3-23-22(25(29-16-28-23)31-12-10-20(32)11-13-31)9-4-18-14-24(17(2)27-15-18)30-35(33,34)21-7-5-19(26)6-8-21/h5-8,14-16,20,30,32H,3,10-13H2,1-2H3
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n/an/a 0.480n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...

US Patent US8598157 (2013)


BindingDB Entry DOI: 10.7270/Q2X928ZQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM113428
PNG
(US8633204, 127)
Show SMILES Cc1nc(N)nc2n(C3CCCC3)c(=O)c(cc12)-c1cnc2[nH]ccc2c1
Show InChI InChI=1S/C20H20N6O/c1-11-15-9-16(13-8-12-6-7-22-17(12)23-10-13)19(27)26(14-4-2-3-5-14)18(15)25-20(21)24-11/h6-10,14H,2-5H2,1H3,(H,22,23)(H2,21,24,25)
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n/an/a 0.480n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in...

US Patent US8633204 (2014)


BindingDB Entry DOI: 10.7270/Q2Q81BQT
More data for this
Ligand-Target Pair
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