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Compile Data Set for Download or QSAR

Found 875 hits with Last Name = 'gaillard' and Initial = 'p'   
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/gamma isoform


(Homo sapiens (Human))
BDBM50323732
PNG
(3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylp...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
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n/an/a 0.5n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323728
PNG
(2-((4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazo...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(2.13,-14.38,;2.12,-12.84,;3.46,-12.06,;3.45,-10.52,;2.1,-9.75,;.77,-10.55,;.79,-12.08,;-.54,-12.85,;-.54,-14.41,;.81,-15.18,;.81,-16.72,;-.43,-17.63,;.05,-19.1,;-.74,-20.41,;-2.27,-20.38,;-3.06,-21.69,;-4.6,-21.66,;-2.32,-23.04,;-.78,-23.06,;-.03,-24.4,;.01,-21.74,;1.59,-19.09,;2.62,-20.22,;2.15,-21.69,;4.12,-19.9,;4.59,-18.43,;3.56,-17.3,;2.07,-17.63,;-1.87,-15.18,;-3.21,-14.41,;-4.55,-15.19,;-5.88,-14.42,;-5.87,-12.87,;-4.55,-12.1,;-4.56,-10.56,;-3.21,-12.87,;-1.88,-12.1,;-1.89,-10.56,)|
Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
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n/an/a 0.700n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323731
PNG
(CHEMBL1213117 | N-(6-(4-amino-1-((2-(4-methylpiper...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(NC(C)=O)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40)
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n/an/a 1n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 3n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110alpha


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma 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 3n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50323732
PNG
(3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylp...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
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n/an/a 4n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110gamma


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50315213
PNG
(2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-t...)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
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n/an/a 4.60n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169994
PNG
(US9073940, 344)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3[C@H]1CCCN(CCC2CCOCC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C27H35FN4O5S/c28-23-5-1-4-21-25-22(18-38(34,35)26(21)23)24(27(33)31-11-15-37-16-12-31)29-32(25)20-3-2-9-30(17-20)10-6-19-7-13-36-14-8-19/h1,4-5,19-20H,2-3,6-18H2/t20-/s2
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n/an/a 6n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170092
PNG
(US9073940, 450)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CCN3CCCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21 |r|
Show InChI InChI=1/C26H35N5O4S/c32-26(30-14-16-35-17-15-30)24-22-19-36(33,34)23-8-2-1-7-21(23)25(22)31(27-24)20-6-5-11-29(18-20)13-12-28-9-3-4-10-28/h1-2,7-8,20H,3-6,9-19H2/t20-/s2
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n/an/a 7n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323730
PNG
(2-((4-amino-3-(3-hydroxyprop-1-ynyl)-1H-pyrazolo[3...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(31.57,-15.15,;31.56,-13.61,;32.89,-12.84,;32.88,-11.3,;31.54,-10.53,;30.21,-11.32,;30.22,-12.85,;28.9,-13.62,;28.91,-15.18,;30.25,-15.94,;30.25,-17.49,;29.01,-18.4,;29.49,-19.86,;28.6,-21.11,;27.7,-22.36,;26.81,-23.6,;25.48,-23.68,;31.03,-19.85,;32.06,-20.99,;31.59,-22.46,;33.56,-20.67,;34.03,-19.2,;33,-18.06,;31.51,-18.39,;27.57,-15.96,;26.23,-15.18,;24.89,-15.96,;23.57,-15.19,;23.57,-13.64,;24.89,-12.87,;24.89,-11.33,;26.23,-13.64,;27.56,-12.87,;27.55,-11.33,)|
Show InChI InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
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n/an/a 7n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM109327
PNG
(US8609666, 47)
Show SMILES COCCN(C)c1cc(nc2c(nc(nc12)N1CCOCC1)-c1cccc(CO)c1)C(O)=O
Show InChI InChI=1S/C23H27N5O5/c1-27(6-9-32-2)18-13-17(22(30)31)24-21-19(16-5-3-4-15(12-16)14-29)25-23(26-20(18)21)28-7-10-33-11-8-28/h3-5,12-13,29H,6-11,14H2,1-2H3,(H,30,31)
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n/an/a 8n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US8609666 (2013)


BindingDB Entry DOI: 10.7270/Q26M35G5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323729
PNG
(2-((4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazo...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(16.77,-15.65,;16.76,-14.1,;18.09,-13.33,;18.08,-11.78,;16.73,-11.01,;15.41,-11.8,;15.41,-13.33,;14.09,-14.11,;14.1,-15.66,;15.44,-16.43,;15.44,-17.98,;14.2,-18.89,;14.68,-20.37,;13.89,-21.68,;14.64,-23.01,;13.86,-24.33,;12.31,-24.31,;11.52,-25.62,;11.57,-22.96,;10.03,-22.93,;12.36,-21.64,;16.22,-20.35,;17.26,-21.49,;16.78,-22.96,;18.76,-21.17,;19.22,-19.7,;18.19,-18.56,;16.7,-18.89,;12.76,-16.44,;11.42,-15.67,;10.08,-16.46,;8.75,-15.68,;8.75,-14.13,;10.08,-13.36,;10.07,-11.82,;11.42,-14.12,;12.75,-13.35,;12.74,-11.81,)|
Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
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n/an/a 9n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50323732
PNG
(3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylp...)
Show SMILES CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
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n/an/a 9n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110beta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM109313
PNG
(US8609666, 33)
Show SMILES COCCN(C)c1cc(nc2c(nc(nc12)N1CCOCC1)-c1cccc(F)c1O)C(O)=O
Show InChI InChI=1S/C22H24FN5O5/c1-27(6-9-32-2)16-12-15(21(30)31)24-19-17(13-4-3-5-14(23)20(13)29)25-22(26-18(16)19)28-7-10-33-11-8-28/h3-5,12,29H,6-11H2,1-2H3,(H,30,31)
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n/an/a 9n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US8609666 (2013)


BindingDB Entry DOI: 10.7270/Q26M35G5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM109317
PNG
(US8609666, 37)
Show SMILES CN(CCO)c1cc(nc2c(nc(nc12)N1CCOCC1)-c1cccc(F)c1O)C(O)=O
Show InChI InChI=1S/C21H22FN5O5/c1-26(5-8-28)15-11-14(20(30)31)23-18-16(12-3-2-4-13(22)19(12)29)24-21(25-17(15)18)27-6-9-32-10-7-27/h2-4,11,28-29H,5-10H2,1H3,(H,30,31)
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n/an/a 10n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US8609666 (2013)


BindingDB Entry DOI: 10.7270/Q26M35G5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110513
PNG
(US8614215, 85)
Show SMILES COc1ccc(CC2CCS(=O)(=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
Show InChI InChI=1S/C30H35N5O5S2/c1-35(2)20-22-8-12-25(13-9-22)42(38,39)34-30-29(31-26-6-4-5-7-27(26)32-30)33-28-19-24(40-3)11-10-23(28)18-21-14-16-41(36,37)17-15-21/h4-13,19,21H,14-18,20H2,1-3H3,(H,31,33)(H,32,34)
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n/an/a 10n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169955
PNG
(US9073940, 305)
Show SMILES O=C(N1CCOCC1)c1nn(C2CCCN(CC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21
Show InChI InChI=1/C26H34N4O5S/c31-26(29-10-14-35-15-11-29)24-22-18-36(32,33)23-6-2-1-5-21(23)25(22)30(27-24)20-4-3-9-28(17-20)16-19-7-12-34-13-8-19/h1-2,5-6,19-20H,3-4,7-18H2
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US Patent
n/an/a 11n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110459
PNG
(US8614215, 31)
Show SMILES COc1ccc(CCCN(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C24H29N7O3S/c1-30(2)13-7-8-17-11-12-18(34-4)14-21(17)28-23-24(27-20-10-6-5-9-19(20)26-23)29-35(32,33)22-15-31(3)16-25-22/h5-6,9-12,14-16H,7-8,13H2,1-4H3,(H,26,28)(H,27,29)
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n/an/a 11n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110530
PNG
(US8614215, 102)
Show SMILES COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CO)c2)c1
Show InChI InChI=1S/C26H27N5O6S/c1-37-19-12-11-17(6-5-13-32)23(15-19)30-25-26(29-22-10-3-2-9-21(22)28-25)31-38(35,36)20-8-4-7-18(14-20)27-24(34)16-33/h2-4,7-12,14-15,32-33H,5-6,13,16H2,1H3,(H,27,34)(H,28,30)(H,29,31)
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n/an/a 12n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170116
PNG
(US9073940, 474)
Show SMILES COC1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4cc(F)ccc4-c23)CC1 |r|
Show InChI InChI=1/C28H38FN5O5S/c1-38-22-6-9-31(10-7-22)11-12-32-8-2-3-21(18-32)34-27-23-5-4-20(29)17-25(23)40(36,37)19-24(27)26(30-34)28(35)33-13-15-39-16-14-33/h4-5,17,21-22H,2-3,6-16,18-19H2,1H3/t21-/s2
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n/an/a 13n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM109314
PNG
(US8609666, 34)
Show SMILES CN(C)c1cc(nc2c(nc(nc12)N1CCOCC1)-c1cccc(F)c1O)C(O)=O
Show InChI InChI=1S/C20H20FN5O4/c1-25(2)14-10-13(19(28)29)22-17-15(11-4-3-5-12(21)18(11)27)23-20(24-16(14)17)26-6-8-30-9-7-26/h3-5,10,27H,6-9H2,1-2H3,(H,28,29)
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n/an/a 13n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US8609666 (2013)


BindingDB Entry DOI: 10.7270/Q26M35G5
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170069
PNG
(US9073940, 427)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3[C@H]1CCCN(C1)C1CCOCC1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C25H31FN4O5S/c26-21-5-1-4-19-23-20(16-36(32,33)24(19)21)22(25(31)28-9-13-35-14-10-28)27-30(23)18-3-2-8-29(15-18)17-6-11-34-12-7-17/h1,4-5,17-18H,2-3,6-16H2/t18-/s2
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n/an/a 13n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170024
PNG
(US9073940, 376)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ncccc-21 |r|
Show InChI InChI=1/C25H33N5O5S/c31-25(29-9-13-35-14-10-29)22-21-17-36(32,33)24-20(4-1-7-26-24)23(21)30(27-22)19-3-2-8-28(16-19)15-18-5-11-34-12-6-18/h1,4,7,18-19H,2-3,5-6,8-17H2/t19-/s2
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n/an/a 13n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170114
PNG
(US9073940, 472)
Show SMILES Fc1ccc2-c3c(CS(=O)(=O)c2c1)c(nn3[C@H]1CCCN(CCN2CCOCC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H34FN5O5S/c27-19-3-4-21-23(16-19)38(34,35)18-22-24(26(33)31-10-14-37-15-11-31)28-32(25(21)22)20-2-1-5-30(17-20)7-6-29-8-12-36-13-9-29/h3-4,16,20H,1-2,5-15,17-18H2/t20-/s2
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n/an/a 14n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170012
PNG
(US9073940, 364)
Show SMILES F[C@H]1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)C1 |r|
Show InChI InChI=1/C26H34FN5O4S/c27-19-7-9-30(16-19)11-10-29-8-3-4-20(17-29)32-25-21-5-1-2-6-23(21)37(34,35)18-22(25)24(28-32)26(33)31-12-14-36-15-13-31/h1-2,5-6,19-20H,3-4,7-18H2/t19-,20-/s2
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n/an/a 14n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170107
PNG
(US9073940, 465)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CCN3CCCCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21 |r|
Show InChI InChI=1/C27H37N5O4S/c33-27(31-15-17-36-18-16-31)25-23-20-37(34,35)24-9-3-2-8-22(24)26(23)32(28-25)21-7-6-12-30(19-21)14-13-29-10-4-1-5-11-29/h2-3,8-9,21H,1,4-7,10-20H2/t21-/s2
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n/an/a 15n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM109341
PNG
(US8609666, 61)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1cc(nc2c(nc(nc12)N1CCOCC1)-c1cccc(O)c1)C(O)=O
Show InChI InChI=1S/C23H26N6O6S/c1-36(33,34)29-7-5-27(6-8-29)18-14-17(22(31)32)24-21-19(15-3-2-4-16(30)13-15)25-23(26-20(18)21)28-9-11-35-12-10-28/h2-4,13-14,30H,5-12H2,1H3,(H,31,32)
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n/an/a 15n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US8609666 (2013)


BindingDB Entry DOI: 10.7270/Q26M35G5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM109336
PNG
(US8609666, 56)
Show SMILES CS(=O)(=O)c1cc(nc2c(nc(nc12)N1CCOCC1)-c1cc(O)cc(F)c1)C(O)=O
Show InChI InChI=1S/C19H17FN4O6S/c1-31(28,29)14-9-13(18(26)27)21-17-15(10-6-11(20)8-12(25)7-10)22-19(23-16(14)17)24-2-4-30-5-3-24/h6-9,25H,2-5H2,1H3,(H,26,27)
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n/an/a 15n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US8609666 (2013)


BindingDB Entry DOI: 10.7270/Q26M35G5
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170030
PNG
(US9073940, 382)
Show SMILES COc1ccc2-c3c(CS(=O)(=O)c2c1)c(nn3[C@H]1CCCN(CCN2CC(F)(F)C2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H33F2N5O5S/c1-37-19-4-5-20-22(13-19)39(35,36)15-21-23(25(34)32-9-11-38-12-10-32)29-33(24(20)21)18-3-2-6-30(14-18)7-8-31-16-26(27,28)17-31/h4-5,13,18H,2-3,6-12,14-17H2,1H3/t18-/s2
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n/an/a 15n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169956
PNG
(US9073940, 306 | US9073940, 345)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CCC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ccccc-21 |r|
Show InChI InChI=1/C27H36N4O5S/c32-27(30-12-16-36-17-13-30)25-23-19-37(33,34)24-6-2-1-5-22(24)26(23)31(28-25)21-4-3-10-29(18-21)11-7-20-8-14-35-15-9-20/h1-2,5-6,20-21H,3-4,7-19H2/t21-/s2
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n/an/a 16n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50315213
PNG
(2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-t...)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
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n/an/a 16n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110alpha


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170064
PNG
(US9073940, 422)
Show SMILES O=C(N1CCOCC1)c1nn([C@H]2CCCN(CCC3CCOCC3)C2)c-2c1CS(=O)(=O)c1ncccc-21 |r|
Show InChI InChI=1/C26H35N5O5S/c32-26(30-11-15-36-16-12-30)23-22-18-37(33,34)25-21(4-1-8-27-25)24(22)31(28-23)20-3-2-9-29(17-20)10-5-19-6-13-35-14-7-19/h1,4,8,19-20H,2-3,5-7,9-18H2/t20-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170061
PNG
(US9073940, 413)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3C1CCCN(CCN2CCOCC2)C1)C(=O)N1CCOCC1
Show InChI InChI=1/C26H34FN5O5S/c27-22-5-1-4-20-24-21(18-38(34,35)25(20)22)23(26(33)31-11-15-37-16-12-31)28-32(24)19-3-2-6-30(17-19)8-7-29-9-13-36-14-10-29/h1,4-5,19H,2-3,6-18H2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170000
PNG
(US9073940, 350)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3[C@H]1CCCN(CCN2CCOCC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H34FN5O5S/c27-22-5-1-4-20-24-21(18-38(34,35)25(20)22)23(26(33)31-11-15-37-16-12-31)28-32(24)19-3-2-6-30(17-19)8-7-29-9-13-36-14-10-29/h1,4-5,19H,2-3,6-18H2/t19-/s2
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n/an/a 16n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170010
PNG
(US9073940, 362)
Show SMILES FC1(F)CN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)C1 |r|
Show InChI InChI=1/C25H31F2N5O4S/c26-25(27)16-30(17-25)9-8-29-7-3-4-18(14-29)32-23-19-5-1-2-6-21(19)37(34,35)15-20(23)22(28-32)24(33)31-10-12-36-13-11-31/h1-2,5-6,18H,3-4,7-17H2/t18-/s2
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n/an/a 17n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170105
PNG
(US9073940, 463)
Show SMILES OC1CCN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)CC1 |r|
Show InChI InChI=1/C27H37N5O5S/c33-21-7-10-29(11-8-21)12-13-30-9-3-4-20(18-30)32-26-22-5-1-2-6-24(22)38(35,36)19-23(26)25(28-32)27(34)31-14-16-37-17-15-31/h1-2,5-6,20-21,33H,3-4,7-19H2/t20-/s2
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n/an/a 18n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170101
PNG
(US9073940, 459)
Show SMILES CN1CCCC(C1)N1CCC[C@@H](C1)n1nc(C(=O)N2CCOCC2)c2CS(=O)(=O)c3ccccc3-c12 |r|
Show InChI InChI=1/C26H35N5O4S/c1-28-10-4-6-19(16-28)30-11-5-7-20(17-30)31-25-21-8-2-3-9-23(21)36(33,34)18-22(25)24(27-31)26(32)29-12-14-35-15-13-29/h2-3,8-9,19-20H,4-7,10-18H2,1H3/t19?,20-/s2
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n/an/a 18n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110450
PNG
(US8614215, 22)
Show SMILES COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 |(-3.33,8.01,;-3.33,6.47,;-2,5.7,;-.67,6.47,;.67,5.7,;.67,4.16,;2,3.39,;3.33,4.16,;4.67,3.39,;6,4.16,;6,5.7,;7.34,6.47,;4.67,6.47,;3.33,5.7,;-.67,3.39,;-.67,1.85,;-2,1.08,;-3.33,1.85,;-4.67,1.08,;-6,1.85,;-7.34,1.08,;-7.34,-.46,;-6,-1.23,;-4.67,-.46,;-3.33,-1.23,;-2,-.46,;-.67,-1.23,;-.67,-2.77,;.87,-2.77,;-2.21,-2.77,;-.67,-4.31,;-1.91,-5.21,;-1.44,-6.68,;-2.21,-8.01,;.1,-6.68,;.58,-5.21,;-2,4.16,)|
Show InChI InChI=1S/C26H30N6O4S/c1-32-15-24(27-16-32)37(34,35)31-26-25(28-21-5-3-4-6-22(21)29-26)30-23-14-20(36-2)12-9-18(23)13-17-7-10-19(33)11-8-17/h3-6,9,12,14-17,19,33H,7-8,10-11,13H2,1-2H3,(H,28,30)(H,29,31)
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n/an/a 18n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM109316
PNG
(US8609666, 36)
Show SMILES COCCNc1cc(nc2c(nc(nc12)N1CCOCC1)-c1cccc(F)c1O)C(O)=O
Show InChI InChI=1S/C21H22FN5O5/c1-31-8-5-23-14-11-15(20(29)30)24-18-16(12-3-2-4-13(22)19(12)28)25-21(26-17(14)18)27-6-9-32-10-7-27/h2-4,11,28H,5-10H2,1H3,(H,23,24)(H,29,30)
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n/an/a 18n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US8609666 (2013)


BindingDB Entry DOI: 10.7270/Q26M35G5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM109294
PNG
(US8609666, 14)
Show SMILES COCCN(C)c1cc(nc2c(nc(nc12)N1CCOCC1)-c1cc(O)cc(F)c1)C(O)=O
Show InChI InChI=1S/C22H24FN5O5/c1-27(3-6-32-2)17-12-16(21(30)31)24-20-18(13-9-14(23)11-15(29)10-13)25-22(26-19(17)20)28-4-7-33-8-5-28/h9-12,29H,3-8H2,1-2H3,(H,30,31)
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n/an/a 19n/an/an/an/an/an/a



Merck Serono SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US8609666 (2013)


BindingDB Entry DOI: 10.7270/Q26M35G5
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170032
PNG
(US9073940, 384)
Show SMILES COc1ccc2-c3c(CS(=O)(=O)c2c1)c(nn3[C@H]1CCCN(CCN2CCC(F)CC2)C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1/C28H38FN5O5S/c1-38-22-4-5-23-25(17-22)40(36,37)19-24-26(28(35)33-13-15-39-16-14-33)30-34(27(23)24)21-3-2-8-32(18-21)12-11-31-9-6-20(29)7-10-31/h4-5,17,20-21H,2-3,6-16,18-19H2,1H3/t21-/s2
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n/an/a 19n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110451
PNG
(US8614215, 23)
Show SMILES COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1 |(-3.33,7.7,;-3.33,6.16,;-2,5.39,;-.67,6.16,;.67,5.39,;.67,3.85,;2,3.08,;3.33,3.85,;4.67,3.08,;6,3.85,;6,5.39,;7.34,6.16,;4.67,6.16,;3.33,5.39,;-.67,3.08,;-.67,1.54,;-2,.77,;-3.33,1.54,;-4.67,.77,;-6,1.54,;-7.34,.77,;-7.34,-.77,;-6,-1.54,;-4.67,-.77,;-3.33,-1.54,;-2,-.77,;-.67,-1.54,;-.67,-3.08,;.87,-3.08,;-2.21,-3.08,;-.67,-4.62,;-2,-5.39,;-2,-6.93,;-.67,-7.7,;.67,-6.93,;.67,-5.39,;-2,3.85,)|
Show InChI InChI=1S/C27H29N5O4S/c1-36-21-13-10-19(15-18-8-11-20(33)12-9-18)25(16-21)31-26-27(30-24-7-3-2-6-23(24)29-26)32-37(34,35)22-5-4-14-28-17-22/h2-7,10,13-14,16-18,20,33H,8-9,11-12,15H2,1H3,(H,29,31)(H,30,32)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170096
PNG
(US9073940, 454)
Show SMILES CN1CCC(CC1)OCCN1CCC[C@@H](C1)n1nc(C(=O)N2CCOCC2)c2CS(=O)(=O)c3ccccc3-c12 |r|
Show InChI InChI=1/C28H39N5O5S/c1-30-11-8-22(9-12-30)38-18-13-31-10-4-5-21(19-31)33-27-23-6-2-3-7-25(23)39(35,36)20-24(27)26(29-33)28(34)32-14-16-37-17-15-32/h2-3,6-7,21-22H,4-5,8-20H2,1H3/t21-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50323729
PNG
(2-((4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazo...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(16.77,-15.65,;16.76,-14.1,;18.09,-13.33,;18.08,-11.78,;16.73,-11.01,;15.41,-11.8,;15.41,-13.33,;14.09,-14.11,;14.1,-15.66,;15.44,-16.43,;15.44,-17.98,;14.2,-18.89,;14.68,-20.37,;13.89,-21.68,;14.64,-23.01,;13.86,-24.33,;12.31,-24.31,;11.52,-25.62,;11.57,-22.96,;10.03,-22.93,;12.36,-21.64,;16.22,-20.35,;17.26,-21.49,;16.78,-22.96,;18.76,-21.17,;19.22,-19.7,;18.19,-18.56,;16.7,-18.89,;12.76,-16.44,;11.42,-15.67,;10.08,-16.46,;8.75,-15.68,;8.75,-14.13,;10.08,-13.36,;10.07,-11.82,;11.42,-14.12,;12.75,-13.35,;12.74,-11.81,)|
Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
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n/an/a 20n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110gamma


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170088
PNG
(US9073940, 446)
Show SMILES COC1CN(CCN2CCC[C@@H](C2)n2nc(C(=O)N3CCOCC3)c3CS(=O)(=O)c4ccccc4-c23)C1 |r|
Show InChI InChI=1/C26H35N5O5S/c1-35-20-16-29(17-20)10-9-28-8-4-5-19(15-28)31-25-21-6-2-3-7-23(21)37(33,34)18-22(25)24(27-31)26(32)30-11-13-36-14-12-30/h2-3,6-7,19-20H,4-5,8-18H2,1H3/t19-/s2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323734
PNG
(3-((4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)
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n/an/a 21n/an/an/an/an/an/a



Medical Research Council-Laboratory of Molecular Biology

Curated by ChEMBL


Assay Description
Inhibition of p110delta


Nat Chem Biol 6: 117-24 (2010)


Article DOI: 10.1038/nchembio.293
BindingDB Entry DOI: 10.7270/Q2KP82CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110456
PNG
(US8614215, 28)
Show SMILES COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C22H24N6O4S/c1-28-13-20(23-14-28)33(30,31)27-22-21(24-17-7-3-4-8-18(17)25-22)26-19-12-16(32-2)10-9-15(19)6-5-11-29/h3-4,7-10,12-14,29H,5-6,11H2,1-2H3,(H,24,26)(H,25,27)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM169952
PNG
(US9073940, 302)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3C1CCN(CCC2CCOCC2)C1)C(=O)N1CCOCC1
Show InChI InChI=1/C26H33FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-5-9-29(16-19)8-4-18-6-12-35-13-7-18/h1-3,18-19H,4-17H2
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MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM110430
PNG
(US8614215, 1)
Show SMILES COC(=O)c1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C21H20N6O5S/c1-27-11-18(22-12-27)33(29,30)26-20-19(23-15-6-4-5-7-16(15)24-20)25-17-10-13(31-2)8-9-14(17)21(28)32-3/h4-12H,1-3H3,(H,23,25)(H,24,26)
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Merck Serono SA

US Patent


Assay Description
The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind pho...


US Patent US8614215 (2013)


BindingDB Entry DOI: 10.7270/Q24M936D
More data for this
Ligand-Target Pair
Phosphoinositide 3-kinases (PI3K)


(Homo sapiens (Human))
BDBM170052
PNG
(US9073940, 404)
Show SMILES Fc1cccc2-c3c(CS(=O)(=O)c12)c(nn3C1CCCN(CC2CCOC2)C1)C(=O)N1CCOCC1
Show InChI InChI=1/C25H31FN4O5S/c26-21-5-1-4-19-23-20(16-36(32,33)24(19)21)22(25(31)29-8-11-34-12-9-29)27-30(23)18-3-2-7-28(14-18)13-17-6-10-35-15-17/h1,4-5,17-18H,2-3,6-16H2
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US Patent
n/an/a 21n/an/an/an/an/an/a



MERCK SERONO SA

US Patent


Assay Description
The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The ass...


US Patent US9073940 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81N2
More data for this
Ligand-Target Pair
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