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Compile Data Set for Download or QSAR

Found 88 hits with Last Name = 'williams' and Initial = 'o'   
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))
BDBM81369
PNG
(SW13)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;-1.5,-4.29,;-2.59,-5.38,;-4.13,-5.38,;-2.19,-6.87,;-.7,-7.26,;-.3,-8.75,;.39,-6.18,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-24(17)36-26(33-23-10-5-8-18(2)27(23)30(36)38)16-35-25-12-6-9-22(32)28(25)29(34-35)19-13-20(31)15-21(37)14-19/h3-15,37H,16,32H2,1-2H3
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n/an/a 0.700n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
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)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM81371
PNG
(SW18)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;.39,-6.18,;-.7,-7.26,;-2.19,-6.87,;-3.28,-7.96,;-2.59,-5.38,;-4.08,-4.98,;-1.5,-4.29,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-23(17)36-26(33-22-10-5-8-18(2)27(22)30(36)38)16-35-24-12-6-9-21(32)28(24)29(34-35)19-13-14-20(31)25(37)15-19/h3-15,37H,16,32H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
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 delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM81373
PNG
(SW30)
Show SMILES Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;-.85,-5.98,;-1.69,-7.27,;-3.23,-7.27,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C27H23N5O2/c1-17-8-3-4-13-22(17)32-24(29-20-11-5-9-18(2)25(20)27(32)34)16-31-23-14-6-10-19(28)26(23)21(30-31)12-7-15-33/h3-6,8-11,13-14,33H,15-16,28H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50324735
PNG
((5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE...)
Show SMILES OC1=NC(=O)C(S1)=Cc1ccc2nccnc2c1 |w:7.8,t:1|
Show InChI InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)
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n/an/a 8n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
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))
BDBM81370
PNG
(SW14)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;.39,-6.18,;-.7,-7.26,;-2.19,-6.87,;-3.52,-7.64,;-2.59,-5.38,;-4.13,-5.38,;-1.5,-4.29,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-23(17)36-26(33-22-10-5-8-18(2)27(22)30(36)38)16-35-24-12-6-9-21(32)28(24)29(34-35)19-13-14-25(37)20(31)15-19/h3-15,37H,16,32H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
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 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 delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM36411
PNG
(2-((4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(-2.34,-2.43,;-2.02,-3.93,;-3.16,-4.96,;-2.84,-6.46,;-1.38,-6.94,;-.23,-5.91,;-.55,-4.4,;.59,-3.38,;.27,-1.87,;-1.2,-1.4,;-1.67,.06,;-.77,1.31,;-1.67,2.55,;-1.2,4.01,;-2.23,5.16,;-1.75,6.62,;-.25,6.94,;.78,5.8,;2.28,6.12,;.31,4.33,;-3.14,2.08,;-4.47,2.85,;-4.47,4.38,;-5.8,2.08,;-5.8,.54,;-4.47,-.23,;-3.14,.54,;1.41,-.84,;2.88,-1.32,;4.02,-.29,;5.48,-.76,;5.8,-2.27,;4.66,-3.3,;4.98,-4.8,;3.2,-2.82,;2.05,-3.85,;2.37,-5.35,)|
Show InChI InChI=1S/C28H23N7O2/c1-16-7-3-4-12-21(16)35-22(32-20-11-5-8-17(2)23(20)28(35)37)14-34-27-24(26(29)30-15-31-27)25(33-34)18-9-6-10-19(36)13-18/h3-13,15,36H,14H2,1-2H3,(H2,29,30,31)
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n/an/a 11n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM81368
PNG
(PIK90)
Show SMILES COc1ccc2C3=NCCN3C(NC(=O)c3cccnc3)=Nc2c1OC |c:22,t:6|
Show InChI InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
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n/an/a 11n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM81372
PNG
(SW19)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cccc4[nH]ccc34)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;.39,-6.18,;-.7,-7.26,;-2.19,-6.87,;-2.59,-5.38,;-3.96,-4.68,;-3.72,-3.16,;-2.2,-2.92,;-1.5,-4.29,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C32H26N6O/c1-19-8-3-4-14-26(19)38-28(35-25-13-5-9-20(2)29(25)32(38)39)18-37-27-15-7-11-23(33)30(27)31(36-37)22-10-6-12-24-21(22)16-17-34-24/h3-17,34H,18,33H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM81368
PNG
(PIK90)
Show SMILES COc1ccc2C3=NCCN3C(NC(=O)c3cccnc3)=Nc2c1OC |c:22,t:6|
Show InChI InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
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n/an/a 18n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
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
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))
BDBM81370
PNG
(SW14)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;.39,-6.18,;-.7,-7.26,;-2.19,-6.87,;-3.52,-7.64,;-2.59,-5.38,;-4.13,-5.38,;-1.5,-4.29,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-23(17)36-26(33-22-10-5-8-18(2)27(22)30(36)38)16-35-24-12-6-9-21(32)28(24)29(34-35)19-13-14-25(37)20(31)15-19/h3-15,37H,16,32H2,1-2H3
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n/an/a 21n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta 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 23n/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 gamma isoform


(Homo sapiens (Human))
BDBM81369
PNG
(SW13)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;-1.5,-4.29,;-2.59,-5.38,;-4.13,-5.38,;-2.19,-6.87,;-.7,-7.26,;-.3,-8.75,;.39,-6.18,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-24(17)36-26(33-23-10-5-8-18(2)27(23)30(36)38)16-35-25-12-6-9-22(32)28(25)29(34-35)19-13-20(31)15-21(37)14-19/h3-15,37H,16,32H2,1-2H3
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n/an/a 33n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit 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 33n/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 beta 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 33n/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
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha 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 34n/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))
BDBM50323736
PNG
(2-(3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro...)
Show SMILES COc1ccccc1-n1c(SCC(=O)Nc2ccc3nccnc3c2)nc2CCCCc2c1=O |(21.65,-14.78,;20.32,-15.55,;20.33,-17.09,;21.66,-17.85,;21.67,-19.4,;20.33,-20.18,;19,-19.41,;19,-17.86,;17.67,-17.1,;17.66,-15.56,;18.99,-14.78,;18.99,-13.24,;20.32,-12.47,;21.66,-13.23,;20.32,-10.93,;21.65,-10.15,;22.98,-10.92,;24.31,-10.14,;24.31,-8.6,;25.64,-7.82,;25.63,-6.28,;24.27,-5.51,;22.94,-6.3,;22.96,-7.84,;21.64,-8.62,;16.33,-14.79,;15.01,-15.56,;13.68,-14.78,;12.35,-15.56,;12.35,-17.1,;13.68,-17.86,;15.01,-17.1,;16.34,-17.87,;16.33,-19.41,)|
Show InChI InChI=1S/C25H23N5O3S/c1-33-22-9-5-4-8-21(22)30-24(32)17-6-2-3-7-18(17)29-25(30)34-15-23(31)28-16-10-11-19-20(14-16)27-13-12-26-19/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,28,31)
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n/an/a 34n/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))
BDBM81371
PNG
(SW18)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;.39,-6.18,;-.7,-7.26,;-2.19,-6.87,;-3.28,-7.96,;-2.59,-5.38,;-4.08,-4.98,;-1.5,-4.29,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-23(17)36-26(33-22-10-5-8-18(2)27(22)30(36)38)16-35-24-12-6-9-21(32)28(24)29(34-35)19-13-14-20(31)25(37)15-19/h3-15,37H,16,32H2,1-2H3
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n/an/a 38n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323733
PNG
(1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZ...)
Show SMILES CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)
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n/an/a 40n/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))
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 44n/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 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 49n/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 alpha isoform


(Homo sapiens (Human))
BDBM50323733
PNG
(1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZ...)
Show SMILES CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)
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n/an/a 53n/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))
BDBM81368
PNG
(PIK90)
Show SMILES COc1ccc2C3=NCCN3C(NC(=O)c3cccnc3)=Nc2c1OC |c:22,t:6|
Show InChI InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
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n/an/a 58n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50324735
PNG
((5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE...)
Show SMILES OC1=NC(=O)C(S1)=Cc1ccc2nccnc2c1 |w:7.8,t:1|
Show InChI InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)
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n/an/a 60n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit 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 69n/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 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 75n/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
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323735
PNG
(CHEMBL1213168 | N-(3-(3,5-dimethoxyphenylamino)qui...)
Show SMILES COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1
Show InChI InChI=1S/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-13H,1-2H3,(H,24,25)(H,26,27)
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n/an/a 90n/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50323733
PNG
(1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZ...)
Show SMILES CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)
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n/an/a 113n/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))
BDBM50323726
PNG
(2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tol...)
Show SMILES Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc23)nc2cccc(C)c2c1=O |(5.33,-1.02,;5.32,.52,;6.65,1.29,;6.64,2.84,;5.29,3.6,;3.97,2.82,;3.98,1.28,;2.65,.51,;2.67,-1.03,;4.01,-1.8,;4.01,-3.34,;2.77,-4.26,;3.24,-5.72,;4.78,-5.71,;5.82,-6.85,;5.34,-8.31,;7.31,-6.53,;7.78,-5.06,;6.75,-3.93,;5.26,-4.25,;1.33,-1.82,;-.01,-1.04,;-1.35,-1.83,;-2.67,-1.05,;-2.67,.49,;-1.35,1.26,;-1.35,2.8,;-.01,.5,;1.31,1.27,;1.31,2.81,)|
Show InChI InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
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n/an/a 130n/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))
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 137n/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 gamma isoform


(Homo sapiens (Human))
BDBM36411
PNG
(2-((4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(-2.34,-2.43,;-2.02,-3.93,;-3.16,-4.96,;-2.84,-6.46,;-1.38,-6.94,;-.23,-5.91,;-.55,-4.4,;.59,-3.38,;.27,-1.87,;-1.2,-1.4,;-1.67,.06,;-.77,1.31,;-1.67,2.55,;-1.2,4.01,;-2.23,5.16,;-1.75,6.62,;-.25,6.94,;.78,5.8,;2.28,6.12,;.31,4.33,;-3.14,2.08,;-4.47,2.85,;-4.47,4.38,;-5.8,2.08,;-5.8,.54,;-4.47,-.23,;-3.14,.54,;1.41,-.84,;2.88,-1.32,;4.02,-.29,;5.48,-.76,;5.8,-2.27,;4.66,-3.3,;4.98,-4.8,;3.2,-2.82,;2.05,-3.85,;2.37,-5.35,)|
Show InChI InChI=1S/C28H23N7O2/c1-16-7-3-4-12-21(16)35-22(32-20-11-5-8-17(2)23(20)28(35)37)14-34-27-24(26(29)30-15-31-27)25(33-34)18-9-6-10-19(36)13-18/h3-13,15,36H,14H2,1-2H3,(H2,29,30,31)
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n/an/a 162n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323727
PNG
(2-((9H-purin-6-ylthio)methyl)-5-chloro-3-(2-methox...)
Show SMILES COc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O |(19.17,3.9,;19.17,2.36,;20.51,1.59,;21.84,2.36,;23.18,1.61,;23.18,.05,;21.86,-.72,;20.52,.04,;19.19,-.72,;19.2,-2.28,;20.54,-3.05,;20.54,-4.59,;21.87,-5.36,;21.86,-6.89,;23.22,-7.65,;24.55,-6.88,;24.53,-5.33,;25.67,-4.3,;25.02,-2.9,;23.5,-3.07,;23.19,-4.57,;17.86,-3.06,;16.53,-2.29,;15.19,-3.06,;13.86,-2.29,;13.85,-.75,;15.18,.02,;15.18,1.56,;16.52,-.75,;17.85,.03,;17.85,1.57,)|
Show InChI InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
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n/an/a 180n/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit 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 185n/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 beta 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 220n/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 beta isoform


(Homo sapiens (Human))
BDBM81369
PNG
(SW13)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)cccc23)nc2cccc(C)c2c1=O |(2.8,1.32,;2.8,2.86,;4.14,3.63,;4.14,5.17,;2.8,5.94,;1.47,5.17,;1.47,3.63,;.14,2.86,;.14,1.32,;1.47,.55,;1.47,-.99,;.27,-1.96,;.83,-3.4,;-.01,-4.69,;-1.5,-4.29,;-2.59,-5.38,;-4.13,-5.38,;-2.19,-6.87,;-.7,-7.26,;-.3,-8.75,;.39,-6.18,;2.36,-3.32,;3.45,-4.41,;3.05,-5.89,;4.94,-4.01,;5.34,-2.52,;4.25,-1.43,;2.76,-1.83,;-1.2,.55,;-2.53,1.32,;-3.86,.55,;-5.2,1.32,;-5.2,2.86,;-3.86,3.63,;-3.86,5.17,;-2.53,2.86,;-1.2,3.63,;-1.2,5.17,)|
Show InChI InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-24(17)36-26(33-23-10-5-8-18(2)27(23)30(36)38)16-35-25-12-6-9-22(32)28(25)29(34-35)19-13-20(31)15-21(37)14-19/h3-15,37H,16,32H2,1-2H3
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n/an/a 221n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM81367
PNG
(PIK293)
Show SMILES Cc1ccccc1-n1c(Cn2ncc3c(N)cccc23)nc2cccc(C)c2c1=O |(3.13,1.21,;3.13,2.75,;4.47,3.52,;4.47,5.06,;3.13,5.83,;1.8,5.06,;1.8,3.52,;.47,2.75,;.47,1.21,;1.8,.44,;1.8,-1.1,;.6,-2.07,;1.16,-3.51,;2.69,-3.32,;3.78,-4.41,;3.38,-5.89,;5.27,-4.01,;5.67,-2.52,;4.58,-1.43,;3.09,-1.83,;-.87,.44,;-2.2,1.21,;-3.53,.44,;-4.87,1.21,;-4.87,2.75,;-3.53,3.52,;-3.53,5.06,;-2.2,2.75,;-.87,3.52,;-.87,5.06,)|
Show InChI InChI=1S/C24H21N5O/c1-15-7-3-4-11-20(15)29-22(27-19-10-5-8-16(2)23(19)24(29)30)14-28-21-12-6-9-18(25)17(21)13-26-28/h3-13H,14,25H2,1-2H3
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n/an/a 237n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50324735
PNG
((5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE...)
Show SMILES OC1=NC(=O)C(S1)=Cc1ccc2nccnc2c1 |w:7.8,t:1|
Show InChI InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)
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n/an/a 270n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50324735
PNG
((5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE...)
Show SMILES OC1=NC(=O)C(S1)=Cc1ccc2nccnc2c1 |w:7.8,t:1|
Show InChI InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)
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n/an/a 300n/an/an/an/an/an/a



University of California, San Francisco



Assay Description
Biochemical assay using PI3Ks and diversification of tolyl quinazolinone series.


Chem Biol 17: 123-34 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.010
BindingDB Entry DOI: 10.7270/Q2CR5RVT
More data for this
Ligand-Target Pair
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