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Compile Data Set for Download or QSAR

Found 100 hits with Last Name = 'aguirre' and Initial = 'e'   
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
p110α/p85α


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



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388102
PNG
(CHEMBL2058172)
Show SMILES COCCNC(=O)c1nc2c(nc(cn2c1C)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C19H24N8O3/c1-12-15(18(28)21-3-6-29-2)25-17-16(26-4-7-30-8-5-26)24-14(11-27(12)17)13-9-22-19(20)23-10-13/h9-11H,3-8H2,1-2H3,(H,21,28)(H2,20,22,23)
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2.40n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha by HTRF assay


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
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420730
PNG
(CHEMBL2087493)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H26ClN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-15-13-30-17(21)16(14-10-23-20(22)24-11-14)26-18(19(30)25-15)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
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2.40n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420719
PNG
(CHEMBL2087479)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2C(F)(F)F)CC1
Show InChI InChI=1S/C21H26F3N9O3S/c1-37(34,35)33-4-2-30(3-5-33)11-14-12-32-13-16(15-10-26-20(25)29-17(15)21(22,23)24)28-19(18(32)27-14)31-6-8-36-9-7-31/h10,12-13H,2-9,11H2,1H3,(H2,25,26,29)
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5.06n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420736
PNG
(CHEMBL2087483)
Show SMILES C[C@H]1CN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CCN1S(C)(=O)=O
Show InChI InChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m0/s1
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6.20n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420719
PNG
(CHEMBL2087479)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2C(F)(F)F)CC1
Show InChI InChI=1S/C21H26F3N9O3S/c1-37(34,35)33-4-2-30(3-5-33)11-14-12-32-13-16(15-10-26-20(25)29-17(15)21(22,23)24)28-19(18(32)27-14)31-6-8-36-9-7-31/h10,12-13H,2-9,11H2,1H3,(H2,25,26,29)
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7.40n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50388102
PNG
(CHEMBL2058172)
Show SMILES COCCNC(=O)c1nc2c(nc(cn2c1C)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C19H24N8O3/c1-12-15(18(28)21-3-6-29-2)25-17-16(26-4-7-30-8-5-26)24-14(11-27(12)17)13-9-22-19(20)23-10-13/h9-11H,3-8H2,1-2H3,(H,21,28)(H2,20,22,23)
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8n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta by HTRF assay


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
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420730
PNG
(CHEMBL2087493)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H26ClN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-15-13-30-17(21)16(14-10-23-20(22)24-11-14)26-18(19(30)25-15)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
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9.80n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420703
PNG
(CHEMBL2087492)
Show SMILES Cc1c(CN2CCN(CC2)S(C)(=O)=O)nc2c(nc(cn12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H29N9O3S/c1-15-17(13-27-3-5-29(6-4-27)34(2,31)32)25-20-19(28-7-9-33-10-8-28)26-18(14-30(15)20)16-11-23-21(22)24-12-16/h11-12,14H,3-10,13H2,1-2H3,(H2,22,23,24)
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10.1n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
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14.2n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420736
PNG
(CHEMBL2087483)
Show SMILES C[C@H]1CN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CCN1S(C)(=O)=O
Show InChI InChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m0/s1
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14.7n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420703
PNG
(CHEMBL2087492)
Show SMILES Cc1c(CN2CCN(CC2)S(C)(=O)=O)nc2c(nc(cn12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H29N9O3S/c1-15-17(13-27-3-5-29(6-4-27)34(2,31)32)25-20-19(28-7-9-33-10-8-28)26-18(14-30(15)20)16-11-23-21(22)24-12-16/h11-12,14H,3-10,13H2,1-2H3,(H2,22,23,24)
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15.6n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50420719
PNG
(CHEMBL2087479)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2C(F)(F)F)CC1
Show InChI InChI=1S/C21H26F3N9O3S/c1-37(34,35)33-4-2-30(3-5-33)11-14-12-32-13-16(15-10-26-20(25)29-17(15)21(22,23)24)28-19(18(32)27-14)31-6-8-36-9-7-31/h10,12-13H,2-9,11H2,1H3,(H2,25,26,29)
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26.7n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50420703
PNG
(CHEMBL2087492)
Show SMILES Cc1c(CN2CCN(CC2)S(C)(=O)=O)nc2c(nc(cn12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H29N9O3S/c1-15-17(13-27-3-5-29(6-4-27)34(2,31)32)25-20-19(28-7-9-33-10-8-28)26-18(14-30(15)20)16-11-23-21(22)24-12-16/h11-12,14H,3-10,13H2,1-2H3,(H2,22,23,24)
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59.8n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50388102
PNG
(CHEMBL2058172)
Show SMILES COCCNC(=O)c1nc2c(nc(cn2c1C)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C19H24N8O3/c1-12-15(18(28)21-3-6-29-2)25-17-16(26-4-7-30-8-5-26)24-14(11-27(12)17)13-9-22-19(20)23-10-13/h9-11H,3-8H2,1-2H3,(H,21,28)(H2,20,22,23)
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62.9n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma 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
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50420730
PNG
(CHEMBL2087493)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H26ClN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-15-13-30-17(21)16(14-10-23-20(22)24-11-14)26-18(19(30)25-15)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
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84n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay


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


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


(Homo sapiens (human))
BDBM50388102
PNG
(CHEMBL2058172)
Show SMILES COCCNC(=O)c1nc2c(nc(cn2c1C)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C19H24N8O3/c1-12-15(18(28)21-3-6-29-2)25-17-16(26-4-7-30-8-5-26)24-14(11-27(12)17)13-9-22-19(20)23-10-13/h9-11H,3-8H2,1-2H3,(H,21,28)(H2,20,22,23)
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94.1n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta by HTRF assay


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
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50420736
PNG
(CHEMBL2087483)
Show SMILES C[C@H]1CN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CCN1S(C)(=O)=O
Show InChI InChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m0/s1
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124n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
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179n/an/an/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388109
PNG
(CHEMBL2058165)
Show SMILES CN(C)CCCNC(=O)c1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C20H27N9O2/c1-27(2)5-3-4-22-19(30)16-13-29-12-15(14-10-23-20(21)24-11-14)25-17(18(29)26-16)28-6-8-31-9-7-28/h10-13H,3-9H2,1-2H3,(H,22,30)(H2,21,23,24)
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n/an/a 0.600n/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
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420737
PNG
(CHEMBL2087491)
Show SMILES CS(=O)(=O)N1CCN(Cc2nc3c(nc(cn3c2Br)-c2cnc(N)nc2)N2CCOCC2)CC1
Show InChI InChI=1S/C20H26BrN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-16-17(21)30-13-15(14-10-23-20(22)24-11-14)25-18(19(30)26-16)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
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n/an/a 0.700n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388102
PNG
(CHEMBL2058172)
Show SMILES COCCNC(=O)c1nc2c(nc(cn2c1C)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C19H24N8O3/c1-12-15(18(28)21-3-6-29-2)25-17-16(26-4-7-30-8-5-26)24-14(11-27(12)17)13-9-22-19(20)23-10-13/h9-11H,3-8H2,1-2H3,(H,21,28)(H2,20,22,23)
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n/an/a 0.900n/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
PI3-kinase subunit alpha


(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 1.80n/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis


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
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
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n/an/a 2.34n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420730
PNG
(CHEMBL2087493)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H26ClN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-15-13-30-17(21)16(14-10-23-20(22)24-11-14)26-18(19(30)25-15)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
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n/an/a 2.40n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420723
PNG
(CHEMBL2087484)
Show SMILES C[C@@H]1CN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CCN1S(C)(=O)=O
Show InChI InChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388108
PNG
(CHEMBL2058166)
Show SMILES COCCNC(=O)c1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C18H22N8O3/c1-28-5-2-20-17(27)14-11-26-10-13(12-8-21-18(19)22-9-12)23-15(16(26)24-14)25-3-6-29-7-4-25/h8-11H,2-7H2,1H3,(H,20,27)(H2,19,21,22)
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n/an/a 2.70n/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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388107
PNG
(CHEMBL2058167)
Show SMILES COCCCNC(=O)c1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C19H24N8O3/c1-29-6-2-3-21-18(28)15-12-27-11-14(13-9-22-19(20)23-10-13)24-16(17(27)25-15)26-4-7-30-8-5-26/h9-12H,2-8H2,1H3,(H,21,28)(H2,20,22,23)
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n/an/a 3.20n/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
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420722
PNG
(CHEMBL2087482)
Show SMILES C[C@H]1CN(C[C@@H](C)N1Cc1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1)S(C)(=O)=O
Show InChI InChI=1S/C22H31N9O3S/c1-15-10-30(35(3,32)33)11-16(2)31(15)13-18-12-29-14-19(17-8-24-22(23)25-9-17)27-21(20(29)26-18)28-4-6-34-7-5-28/h8-9,12,14-16H,4-7,10-11,13H2,1-3H3,(H2,23,24,25)/t15-,16+
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n/an/a 3.20n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388110
PNG
(CHEMBL2058164)
Show SMILES CN(C)CCNC(=O)c1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C19H25N9O2/c1-26(2)4-3-21-18(29)15-12-28-11-14(13-9-22-19(20)23-10-13)24-16(17(28)25-15)27-5-7-30-8-6-27/h9-12H,3-8H2,1-2H3,(H,21,29)(H2,20,22,23)
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n/an/a 4.60n/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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50420730
PNG
(CHEMBL2087493)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H26ClN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-15-13-30-17(21)16(14-10-23-20(22)24-11-14)26-18(19(30)25-15)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
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n/an/a 5.20n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human U2OS cells assessed as inhibition of AKT Ser 473 phosphorylation by Western blot


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420736
PNG
(CHEMBL2087483)
Show SMILES C[C@H]1CN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CCN1S(C)(=O)=O
Show InChI InChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420731
PNG
(CHEMBL2087494)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2C(F)(F)F)CC1
Show InChI InChI=1S/C21H25ClF3N9O3S/c1-38(35,36)33-4-2-31(3-5-33)11-13-12-34-17(22)15(14-10-27-20(26)30-16(14)21(23,24)25)29-18(19(34)28-13)32-6-8-37-9-7-32/h10,12H,2-9,11H2,1H3,(H2,26,27,30)
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n/an/a 6.80n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420719
PNG
(CHEMBL2087479)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2C(F)(F)F)CC1
Show InChI InChI=1S/C21H26F3N9O3S/c1-37(34,35)33-4-2-30(3-5-33)11-14-12-32-13-16(15-10-26-20(25)29-17(15)21(22,23)24)28-19(18(32)27-14)31-6-8-36-9-7-31/h10,12-13H,2-9,11H2,1H3,(H2,25,26,29)
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n/an/a 6.80n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50420737
PNG
(CHEMBL2087491)
Show SMILES CS(=O)(=O)N1CCN(Cc2nc3c(nc(cn3c2Br)-c2cnc(N)nc2)N2CCOCC2)CC1
Show InChI InChI=1S/C20H26BrN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-16-17(21)30-13-15(14-10-23-20(22)24-11-14)25-18(19(30)26-16)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
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n/an/a 8.10n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human U2OS cells assessed as inhibition of AKT Ser 473 phosphorylation by Western blot


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50420714
PNG
(CHEMBL2087474)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)
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n/an/a 8.30n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human U2OS cells assessed as inhibition of AKT Ser 473 phosphorylation by Western blot


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388109
PNG
(CHEMBL2058165)
Show SMILES CN(C)CCCNC(=O)c1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C20H27N9O2/c1-27(2)5-3-4-22-19(30)16-13-29-12-15(14-10-23-20(21)24-11-14)25-17(18(29)26-16)28-6-8-31-9-7-28/h10-13H,3-9H2,1-2H3,(H,22,30)(H2,21,23,24)
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n/an/a 8.70n/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis


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
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420703
PNG
(CHEMBL2087492)
Show SMILES Cc1c(CN2CCN(CC2)S(C)(=O)=O)nc2c(nc(cn12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H29N9O3S/c1-15-17(13-27-3-5-29(6-4-27)34(2,31)32)25-20-19(28-7-9-33-10-8-28)26-18(14-30(15)20)16-11-23-21(22)24-12-16/h11-12,14H,3-10,13H2,1-2H3,(H2,22,23,24)
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n/an/a 10n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388106
PNG
(CHEMBL2058168)
Show SMILES Nc1ncc(cn1)-c1cn2cc(nc2c(n1)N1CCOCC1)C(=O)N[C@H]1CC[C@H](O)CC1
Show InChI InChI=1S/C21H26N8O3/c22-21-23-9-13(10-24-21)16-11-29-12-17(20(31)25-14-1-3-15(30)4-2-14)27-19(29)18(26-16)28-5-7-32-8-6-28/h9-12,14-15,30H,1-8H2,(H,25,31)(H2,22,23,24)/t14-,15-
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n/an/a 10n/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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50420719
PNG
(CHEMBL2087479)
Show SMILES CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2C(F)(F)F)CC1
Show InChI InChI=1S/C21H26F3N9O3S/c1-37(34,35)33-4-2-30(3-5-33)11-14-12-32-13-16(15-10-26-20(25)29-17(15)21(22,23)24)28-19(18(32)27-14)31-6-8-36-9-7-31/h10,12-13H,2-9,11H2,1H3,(H2,25,26,29)
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n/an/a 10.2n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human U2OS cells assessed as inhibition of AKT Ser 473 phosphorylation by Western blot


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388105
PNG
(CHEMBL2058169)
Show SMILES Nc1ncc(cn1)-c1cn2cc(nc2c(n1)N1CCOCC1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C21H27N9O3/c22-21-24-11-15(12-25-21)16-13-30-14-17(20(31)23-1-2-28-3-7-32-8-4-28)27-19(30)18(26-16)29-5-9-33-10-6-29/h11-14H,1-10H2,(H,23,31)(H2,22,24,25)
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n/an/a 10.4n/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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388103
PNG
(CHEMBL2058171)
Show SMILES COCCNC(=O)c1cn2c(Cl)c(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C18H21ClN8O3/c1-29-5-2-21-17(28)12-10-27-14(19)13(11-8-22-18(20)23-9-11)25-15(16(27)24-12)26-3-6-30-7-4-26/h8-10H,2-7H2,1H3,(H,21,28)(H2,20,22,23)
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n/an/a 11.2n/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
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420732
PNG
(CHEMBL2087495)
Show SMILES CNc1ncc(cn1)-c1nc(N2CCOCC2)c2nc(CN3CCN(CC3)S(C)(=O)=O)cn2c1Cl
Show InChI InChI=1S/C21H28ClN9O3S/c1-23-21-24-11-15(12-25-21)17-18(22)31-14-16(13-28-3-5-30(6-4-28)35(2,32)33)26-20(31)19(27-17)29-7-9-34-10-8-29/h11-12,14H,3-10,13H2,1-2H3,(H,23,24,25)
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n/an/a 11.4n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420733
PNG
(CHEMBL2087496)
Show SMILES Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(CN3CCN(CC3)S(C)(=O)=O)cn2c1Cl
Show InChI InChI=1S/C21H28ClN9O3S/c1-14-16(11-24-21(23)25-14)17-18(22)31-13-15(12-28-3-5-30(6-4-28)35(2,32)33)26-20(31)19(27-17)29-7-9-34-10-8-29/h11,13H,3-10,12H2,1-2H3,(H2,23,24,25)
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n/an/a 13n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388102
PNG
(CHEMBL2058172)
Show SMILES COCCNC(=O)c1nc2c(nc(cn2c1C)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C19H24N8O3/c1-12-15(18(28)21-3-6-29-2)25-17-16(26-4-7-30-8-5-26)24-14(11-27(12)17)13-9-22-19(20)23-10-13/h9-11H,3-8H2,1-2H3,(H,21,28)(H2,20,22,23)
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n/an/a 13n/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis


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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388104
PNG
(CHEMBL2058170)
Show SMILES Nc1ncc(cn1)-c1cn2cc(nc2c(n1)N1CCOCC1)C(=O)NC1CCOCC1
Show InChI InChI=1S/C20H24N8O3/c21-20-22-9-13(10-23-20)15-11-28-12-16(19(29)24-14-1-5-30-6-2-14)26-18(28)17(25-15)27-3-7-31-8-4-27/h9-12,14H,1-8H2,(H,24,29)(H2,21,22,23)
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n/an/a 13.1n/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
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50420729
PNG
(CHEMBL2087490)
Show SMILES CCS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)-c2cnc(N)nc2)CC1
Show InChI InChI=1S/C21H29N9O3S/c1-2-34(31,32)30-5-3-27(4-6-30)13-17-14-29-15-18(16-11-23-21(22)24-12-16)26-20(19(29)25-17)28-7-9-33-10-8-28/h11-12,14-15H,2-10,13H2,1H3,(H2,22,23,24)
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n/an/a 13.3n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2012.03.090
BindingDB Entry DOI: 10.7270/Q26W9CCB
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50388108
PNG
(CHEMBL2058166)
Show SMILES COCCNC(=O)c1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C18H22N8O3/c1-28-5-2-20-17(27)14-11-26-10-13(12-8-21-18(19)22-9-12)23-15(16(26)24-14)25-3-6-29-7-4-25/h8-11H,2-7H2,1H3,(H,20,27)(H2,19,21,22)
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n/an/a 14n/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis


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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50420703
PNG
(CHEMBL2087492)
Show SMILES Cc1c(CN2CCN(CC2)S(C)(=O)=O)nc2c(nc(cn12)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H29N9O3S/c1-15-17(13-27-3-5-29(6-4-27)34(2,31)32)25-20-19(28-7-9-33-10-8-28)26-18(14-30(15)20)16-11-23-21(22)24-12-16/h11-12,14H,3-10,13H2,1-2H3,(H2,22,23,24)
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n/an/a 15.4n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human U2OS cells assessed as inhibition of AKT Ser 473 phosphorylation by Western blot


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


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