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BDBM50145416 GSK2126458::OMIPALISIB::Omipalisib

SMILES: COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1

InChI Key: InChIKey=CGBJSGAELGCMKE-UHFFFAOYSA-N

Data: 10 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50145416   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3K-delta (unknown origin) using PIP2 as substrate incubated for 1 hr by Kinase-Glo luminescent kinase assay


Bioorg Med Chem 24: 957-66 (2016)


Article DOI: 10.1016/j.bmc.2016.01.008
BindingDB Entry DOI: 10.7270/Q2DF6T2X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 1.10n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr by Kinase-Glo luminescent kinase assay


Bioorg Med Chem 24: 957-66 (2016)


Article DOI: 10.1016/j.bmc.2016.01.008
BindingDB Entry DOI: 10.7270/Q2DF6T2X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


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



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of mTOR kinase (unknown origin) assessed as suppression of ULight-4E-BP1 substrate phosphorylation incubated for 1 hr by lance ultra assay


Bioorg Med Chem 24: 957-66 (2016)


Article DOI: 10.1016/j.bmc.2016.01.008
BindingDB Entry DOI: 10.7270/Q2DF6T2X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3K-beta (unknown origin) after 40 mins by ADP-Glo luminescent kinase assay


Bioorg Med Chem 24: 957-66 (2016)


Article DOI: 10.1016/j.bmc.2016.01.008
BindingDB Entry DOI: 10.7270/Q2DF6T2X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 0.610n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 1 hr in presence of ATP by ADP-glo based luminescence assay


Eur J Med Chem 122: 684-701 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.030
BindingDB Entry DOI: 10.7270/Q2VD71FD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 0.310n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr in presence of ATP by lance ultra assay


Eur J Med Chem 122: 684-701 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.030
BindingDB Entry DOI: 10.7270/Q2VD71FD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 0.630n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr in presence of ATP by kinase-glo luminescence assay


Eur J Med Chem 122: 684-701 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.030
BindingDB Entry DOI: 10.7270/Q2VD71FD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate after 1 hr in presence of ATP by ADP-glo based luminescence assay


Eur J Med Chem 122: 684-701 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.030
BindingDB Entry DOI: 10.7270/Q2VD71FD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate after 1 hr in presence of ATP by kinase-glo luminescence assay


Eur J Med Chem 122: 684-701 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.030
BindingDB Entry DOI: 10.7270/Q2VD71FD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50145416
PNG
(GSK2126458 | OMIPALISIB | Omipalisib)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
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n/an/a 0.600n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of PI3K-gamma (unknown origin) after 40 mins by ADP-Glo luminescent kinase assay


Bioorg Med Chem 24: 957-66 (2016)


Article DOI: 10.1016/j.bmc.2016.01.008
BindingDB Entry DOI: 10.7270/Q2DF6T2X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)