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Compile Data Set for Download or QSAR

Found 1354 hits with Last Name = 'lewis' and Initial = 'c'   
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
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50149477
PNG
(CHEMBL3770993)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C21H25N7O2/c1-13(2)28-21(23-12-24-28)16-11-26-8-9-30-18-10-14(5-6-15(18)20(26)25-16)27-7-3-4-17(27)19(22)29/h5-6,10-13,17H,3-4,7-9H2,1-2H3,(H2,22,29)/t17-/s2
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0.0300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433530
PNG
(CHEMBL2381382)
Show SMILES CC(C)n1nc(N)nc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CCO)c2)s1
Show InChI InChI=1S/C21H23N7O2S/c1-12(2)28-19(25-21(22)26-28)20-24-18-15-4-3-13(14-10-23-27(11-14)6-7-29)9-16(15)30-8-5-17(18)31-20/h3-4,9-12,29H,5-8H2,1-2H3,(H2,22,26)
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0.0400n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433534
PNG
(CHEMBL2381375)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CS(C)(=O)=O)c2)s1
Show InChI InChI=1S/C21H22N6O3S2/c1-13(2)27-20(22-11-24-27)21-25-19-16-5-4-14(8-17(16)30-7-6-18(19)31-21)15-9-23-26(10-15)12-32(3,28)29/h4-5,8-11,13H,6-7,12H2,1-3H3
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0.0600n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433533
PNG
(CHEMBL2381376)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CCN)c2)s1
Show InChI InChI=1S/C21H23N7OS/c1-13(2)28-20(23-12-25-28)21-26-19-16-4-3-14(15-10-24-27(11-15)7-6-22)9-17(16)29-8-5-18(19)30-21/h3-4,9-13H,5-8,22H2,1-2H3
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0.0600n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50149482
PNG
(CHEMBL3770709)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ncc3-c2n1)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C20H24N8O2/c1-12(2)28-20(23-11-24-28)14-10-26-6-7-30-16-8-17(22-9-13(16)19(26)25-14)27-5-3-4-15(27)18(21)29/h8-12,15H,3-7H2,1-2H3,(H2,21,29)/t15-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50149553
PNG
(CHEMBL3770306)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CC[C@H]1C(N)=O
Show InChI InChI=1/C20H23N7O2/c1-12(2)27-20(22-11-23-27)15-10-25-7-8-29-17-9-13(3-4-14(17)19(25)24-15)26-6-5-16(26)18(21)28/h3-4,9-12,16H,5-8H2,1-2H3,(H2,21,28)/t16-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434810
PNG
(CHEMBL2386970)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C1CN(CCO)C1
Show InChI InChI=1S/C25H30N8O2/c1-16(2)33-25(27-17(3)29-33)22-15-31-7-9-35-23-10-18(4-5-21(23)24(31)28-22)19-11-26-32(12-19)20-13-30(14-20)6-8-34/h4-5,10-12,15-16,20,34H,6-9,13-14H2,1-3H3
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0.110n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433532
PNG
(CHEMBL2381377)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(c2)C(C)(C)C(N)=O)s1
Show InChI InChI=1S/C23H25N7O2S/c1-13(2)30-20(25-12-27-30)21-28-19-16-6-5-14(9-17(16)32-8-7-18(19)33-21)15-10-26-29(11-15)23(3,4)22(24)31/h5-6,9-13H,7-8H2,1-4H3,(H2,24,31)
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0.110n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50434806
PNG
(CHEMBL2387080)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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0.120n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433529
PNG
(CHEMBL2381380)
Show SMILES CC(C)n1nc(N)nc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CC(C)(C)O)c2)s1
Show InChI InChI=1S/C23H27N7O2S/c1-13(2)30-20(27-22(24)28-30)21-26-19-16-6-5-14(9-17(16)32-8-7-18(19)33-21)15-10-25-29(11-15)12-23(3,4)31/h5-6,9-11,13,31H,7-8,12H2,1-4H3,(H2,24,28)
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0.130n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433527
PNG
(CHEMBL2381379)
Show SMILES CC(C)(O)Cn1cc(cn1)-c1ccc2-c3nc(sc3CCOc2c1)-c1ncnn1CC(F)(F)F
Show InChI InChI=1S/C22H21F3N6O2S/c1-21(2,32)10-30-9-14(8-27-30)13-3-4-15-16(7-13)33-6-5-17-18(15)29-20(34-17)19-26-12-28-31(19)11-22(23,24)25/h3-4,7-9,12,32H,5-6,10-11H2,1-2H3
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0.140n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434807
PNG
(CHEMBL2387079)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(CC(C)(C)O)c1
Show InChI InChI=1S/C23H27N7O2/c1-15(2)30-22(24-14-26-30)19-12-28-7-8-32-20-9-16(5-6-18(20)21(28)27-19)17-10-25-29(11-17)13-23(3,4)31/h5-6,9-12,14-15,31H,7-8,13H2,1-4H3
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0.140n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433535
PNG
(CHEMBL2381374)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CC(C)(C)O)c2)s1
Show InChI InChI=1S/C23H26N6O2S/c1-14(2)29-21(24-13-26-29)22-27-20-17-6-5-15(9-18(17)31-8-7-19(20)32-22)16-10-25-28(11-16)12-23(3,4)30/h5-6,9-11,13-14,30H,7-8,12H2,1-4H3
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0.150n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434812
PNG
(CHEMBL2387086)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(CCO)c1
Show InChI InChI=1S/C21H23N7O2/c1-14(2)28-21(22-13-24-28)18-12-26-6-8-30-19-9-15(3-4-17(19)20(26)25-18)16-10-23-27(11-16)5-7-29/h3-4,9-14,29H,5-8H2,1-2H3
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0.170n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433531
PNG
(CHEMBL2381378)
Show SMILES CC(C)n1nc(C)nc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CCO)c2)s1
Show InChI InChI=1S/C22H24N6O2S/c1-13(2)28-21(24-14(3)26-28)22-25-20-17-5-4-15(16-11-23-27(12-16)7-8-29)10-18(17)30-9-6-19(20)31-22/h4-5,10-13,29H,6-9H2,1-3H3
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0.180n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433528
PNG
(CHEMBL2381381)
Show SMILES CC(C)n1c(n[nH]c1=O)-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CC(C)(C)O)c2)s1
Show InChI InChI=1S/C23H26N6O3S/c1-13(2)29-20(26-27-22(29)30)21-25-19-16-6-5-14(9-17(16)32-8-7-18(19)33-21)15-10-24-28(11-15)12-23(3,4)31/h5-6,9-11,13,31H,7-8,12H2,1-4H3,(H,27,30)
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0.180n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50149548
PNG
(CHEMBL3771364)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(O[C@@H](C)C(N)=O)ccc3-c2n1
Show InChI InChI=1/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50149483
PNG
(CHEMBL3770325)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ncc3-c2n1)N(C)CC(N)=O
Show InChI InChI=1S/C18H22N8O2/c1-11(2)26-18(21-10-22-26)13-8-25-4-5-28-14-6-16(24(3)9-15(19)27)20-7-12(14)17(25)23-13/h6-8,10-11H,4-5,9H2,1-3H3,(H2,19,27)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50438628
PNG
(CHEMBL2414299)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C3)C3CCS(=O)(=O)CC3)n(C)c2n1
Show InChI InChI=1S/C28H36N8O3S/c1-3-23-29-21-6-4-5-7-22(21)36(23)28-31-26-25(27(32-28)34-10-12-39-13-11-34)30-24(33(26)2)16-19-17-35(18-19)20-8-14-40(37,38)15-9-20/h4-7,19-20H,3,8-18H2,1-2H3
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0.230n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433536
PNG
(CHEMBL2381373)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CCO)c2)s1
Show InChI InChI=1S/C21H22N6O2S/c1-13(2)27-20(22-12-24-27)21-25-19-16-4-3-14(15-10-23-26(11-15)6-7-28)9-17(16)29-8-5-18(19)30-21/h3-4,9-13,28H,5-8H2,1-2H3
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0.270n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434806
PNG
(CHEMBL2387080)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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0.290n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434814
PNG
(CHEMBL2387082)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C21H23N7O/c1-13(2)28-21(23-14(3)25-28)18-12-27-7-8-29-19-9-15(16-10-22-26(4)11-16)5-6-17(19)20(27)24-18/h5-6,9-13H,7-8H2,1-4H3
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0.290n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50149554
PNG
(CHEMBL3770140)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(OCC(N)=O)ccc3-c2n1
Show InChI InChI=1S/C18H20N6O3/c1-11(2)24-18(20-10-21-24)14-8-23-5-6-26-15-7-12(27-9-16(19)25)3-4-13(15)17(23)22-14/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,19,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324835
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(3-(methyl(phenyl)ami...)
Show SMILES CN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1
Show InChI InChI=1S/C19H23N3O3S/c1-22(13-6-3-2-4-7-13)11-5-10-20-12-16(24)14-8-9-15(23)17-18(14)26-19(25)21-17/h2-4,6-9,16,20,23-24H,5,10-12H2,1H3,(H,21,25)/t16-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50149476
PNG
(CHEMBL3770717)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCCC[C@H]1C(N)=O
Show InChI InChI=1/C22H27N7O2/c1-14(2)29-22(24-13-25-29)17-12-27-9-10-31-19-11-15(6-7-16(19)21(27)26-17)28-8-4-3-5-18(28)20(23)30/h6-7,11-14,18H,3-5,8-10H2,1-2H3,(H2,23,30)/t18-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434808
PNG
(CHEMBL2386972)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(CCN2CCOCC2)c1
Show InChI InChI=1S/C26H32N8O2/c1-18(2)34-26(28-19(3)30-34)23-17-32-10-13-36-24-14-20(4-5-22(24)25(32)29-23)21-15-27-33(16-21)7-6-31-8-11-35-12-9-31/h4-5,14-18H,6-13H2,1-3H3
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434806
PNG
(CHEMBL2387080)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434817
PNG
(CHEMBL2387081)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cn[nH]c1
Show InChI InChI=1S/C19H19N7O/c1-12(2)26-19(20-11-23-26)16-10-25-5-6-27-17-7-13(14-8-21-22-9-14)3-4-15(17)18(25)24-16/h3-4,7-12H,5-6H2,1-2H3,(H,21,22)
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0.310n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434809
PNG
(CHEMBL2386971)
Show SMILES C[C@H](O)C(=O)N1CC(C1)n1cc(cn1)-c1ccc2-c3nc(cn3CCOc2c1)-c1nc(C)nn1C(C)C
Show InChI InChI=1S/C26H30N8O3/c1-15(2)34-25(28-17(4)30-34)22-14-31-7-8-37-23-9-18(5-6-21(23)24(31)29-22)19-10-27-33(11-19)20-12-32(13-20)26(36)16(3)35/h5-6,9-11,14-16,20,35H,7-8,12-13H2,1-4H3/t16-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50343775
PNG
((S)-1-ethyl-3-(4-(7-(2-hydroxyethyl)-7-methyl-4-mo...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@@]2(C)CCO)c(n1)N1CCOCC1
Show InChI InChI=1S/C22H29N5O4/c1-3-23-21(29)24-16-6-4-15(5-7-16)19-25-18-17(14-31-22(18,2)8-11-28)20(26-19)27-9-12-30-13-10-27/h4-7,28H,3,8-14H2,1-2H3,(H2,23,24,29)/t22-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)

More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50438634
PNG
(CHEMBL2414301)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C3)C(=O)C(C)C)n(C)c2n1
Show InChI InChI=1S/C27H34N8O2/c1-5-21-28-19-8-6-7-9-20(19)35(21)27-30-24-23(25(31-27)33-10-12-37-13-11-33)29-22(32(24)4)14-18-15-34(16-18)26(36)17(2)3/h6-9,17-18H,5,10-16H2,1-4H3
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0.360n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
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0.390n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324847
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(2-methyl-1-phenylpro...)
Show SMILES CC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-15(23)13-8-9-14(22)16-17(13)25-18(24)21-16/h3-9,15,20,22-23H,10-11H2,1-2H3,(H,21,24)/t15-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50055260
PNG
(CHEMBL3323658)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@@H]1CCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1/C22H26N2O3S/c25-18-12-11-16(21-20(18)24-22(27)28-21)19(26)13-23-17-8-4-7-15(17)10-9-14-5-2-1-3-6-14/h1-3,5-6,11-12,15,17,19,23,25-26H,4,7-10,13H2,(H,24,27)/t15-,17-,19+/s2
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0.400n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50363990
PNG
(CHEMBL1949915)
Show SMILES CS(=O)(=O)N1CCC(Cc2cc3c(nc(nc3s2)-c2cnc(N)nc2)N2CCOCC2)CC1
Show InChI InChI=1S/C21H27N7O3S2/c1-33(29,30)28-4-2-14(3-5-28)10-16-11-17-19(27-6-8-31-9-7-27)25-18(26-20(17)32-16)15-12-23-21(22)24-13-15/h11-14H,2-10H2,1H3,(H2,22,23,24)
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50434813
PNG
(CHEMBL2387083)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(CCO)c1
Show InChI InChI=1S/C22H25N7O2/c1-14(2)29-22(24-15(3)26-29)19-13-27-7-9-31-20-10-16(4-5-18(20)21(27)25-19)17-11-23-28(12-17)6-8-30/h4-5,10-14,30H,6-9H2,1-3H3
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433537
PNG
(CHEMBL2381279)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)C2CN(C2)C(C)(C)C(N)=O)s1
Show InChI InChI=1S/C23H28N6O2S/c1-13(2)29-20(25-12-26-29)21-27-19-16-6-5-14(9-17(16)31-8-7-18(19)32-21)15-10-28(11-15)23(3,4)22(24)30/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3,(H2,24,30)
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0.470n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50403075
PNG
(CHEMBL2216902)
Show SMILES CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C3)C3CCS(=O)(=O)CC3)n(C)c2n1
Show InChI InChI=1S/C28H36N8O4S/c1-18(2)24-29-21-6-4-5-7-22(21)36(24)27-31-25-23(26(32-27)34-10-12-39-13-11-34)30-28(33(25)3)40-20-16-35(17-20)19-8-14-41(37,38)15-9-19/h4-7,18-20H,8-17H2,1-3H3
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0.470n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324854
PNG
(7-((R)-2-((1R,2R)-2-(benzyloxy)cyclopentylamino)-1...)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@H]1OCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C21H24N2O4S/c24-16-10-9-14(20-19(16)23-21(26)28-20)17(25)11-22-15-7-4-8-18(15)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,17-18,22,24-25H,4,7-8,11-12H2,(H,23,26)/t15-,17+,18-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50149465
PNG
(CHEMBL3769854)
Show SMILES CC[C@H](Oc1ccc2-c3nc(cn3CCOc2c1)-c1ncnn1C(C)C)C(N)=O
Show InChI InChI=1/C20H24N6O3/c1-4-16(18(21)27)29-13-5-6-14-17(9-13)28-8-7-25-10-15(24-19(14)25)20-22-11-23-26(20)12(2)3/h5-6,9-12,16H,4,7-8H2,1-3H3,(H2,21,27)/t16-/s2
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50433536
PNG
(CHEMBL2381373)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CCO)c2)s1
Show InChI InChI=1S/C21H22N6O2S/c1-13(2)27-20(22-12-24-27)21-25-19-16-4-3-14(15-10-23-26(11-15)6-7-28)9-17(16)29-8-5-18(19)30-21/h3-4,9-13,28H,5-8H2,1-2H3
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0.550n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50403074
PNG
(CHEMBL2216903)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C3)C(=O)C(C)C)n(C)c2n1
Show InChI InChI=1S/C26H32N8O3/c1-5-20-27-18-8-6-7-9-19(18)34(20)25-29-22-21(23(30-25)32-10-12-36-13-11-32)28-26(31(22)4)37-17-14-33(15-17)24(35)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3
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0.580n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50438630
PNG
(CHEMBL2414297)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(N(C)C3CN(C3)C3CCS(=O)(=O)CC3)n(C)c2n1
Show InChI InChI=1S/C28H37N9O3S/c1-4-23-29-21-7-5-6-8-22(21)37(23)27-31-25-24(26(32-27)35-11-13-40-14-12-35)30-28(34(25)3)33(2)20-17-36(18-20)19-9-15-41(38,39)16-10-19/h5-8,19-20H,4,9-18H2,1-3H3
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0.590n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay


Bioorg Med Chem Lett 23: 4953-9 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50347092
PNG
(CHEMBL1796757)
Show SMILES CN(C(=O)c1cc2CCOc3cc(ccc3-c2s1)-c1cn[nH]c1)c1ccccc1Cl
Show InChI InChI=1S/C23H18ClN3O2S/c1-27(19-5-3-2-4-18(19)24)23(28)21-11-15-8-9-29-20-10-14(16-12-25-26-13-16)6-7-17(20)22(15)30-21/h2-7,10-13H,8-9H2,1H3,(H,25,26)
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4054-8 (2011)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50055263
PNG
(CHEMBL3323654)
Show SMILES O[C@@H](CN[C@H]1CCC[C@@H]1C1CCCC1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1/C19H26N2O3S/c22-15-9-8-13(18-17(15)21-19(24)25-18)16(23)10-20-14-7-3-6-12(14)11-4-1-2-5-11/h8-9,11-12,14,16,20,22-23H,1-7,10H2,(H,21,24)/t12-,14+,16+/s2
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0.600n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)

More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324856
PNG
(7-((R)-2-((cis)-bi(cyclopentan)-2-ylamino)-1-hydro...)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@@H]1C1CCCC1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H26N2O3S/c22-15-9-8-13(18-17(15)21-19(24)25-18)16(23)10-20-14-7-3-6-12(14)11-4-1-2-5-11/h8-9,11-12,14,16,20,22-23H,1-7,10H2,(H,21,24)/t12-,14-,16+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433539
PNG
(CHEMBL2381277)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)C2CN(C2)C(=O)CO)s1
Show InChI InChI=1S/C21H23N5O3S/c1-12(2)26-20(22-11-23-26)21-24-19-15-4-3-13(14-8-25(9-14)18(28)10-27)7-16(15)29-6-5-17(19)30-21/h3-4,7,11-12,14,27H,5-6,8-10H2,1-2H3
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0.610n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50433536
PNG
(CHEMBL2381373)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CCO)c2)s1
Show InChI InChI=1S/C21H22N6O2S/c1-13(2)27-20(22-12-24-27)21-25-19-16-4-3-14(15-10-23-26(11-15)6-7-28)9-17(16)29-8-5-18(19)30-21/h3-4,9-13,28H,5-8H2,1-2H3
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0.610n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50343776
PNG
(1-(4-((S)-4-((1R,5S)-8-oxa-3-azabicyclo[3.2.1]octa...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@@]2(C)CCO)c(n1)N1C[C@@H]2CC[C@H](C1)O2
Show InChI InChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m0/s1
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0.660n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50433541
PNG
(CHEMBL2381275)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)C2CN(C[C@H](O)CO)C2)s1
Show InChI InChI=1S/C22H27N5O3S/c1-13(2)27-21(23-12-24-27)22-25-20-17-4-3-14(7-18(17)30-6-5-19(20)31-22)15-8-26(9-15)10-16(29)11-28/h3-4,7,12-13,15-16,28-29H,5-6,8-11H2,1-2H3/t16-/m0/s1
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0.690n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presen...


Bioorg Med Chem Lett 23: 2606-13 (2013)

More data for this
Ligand-Target Pair
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