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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase mTOR' and Ligand = 'BDBM50145416'   
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
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50145416
PNG
(GSK2126458 | 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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Article
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n/an/a 0.180n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method


Bioorg Med Chem Lett 27: 3117-3122 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.044
BindingDB Entry DOI: 10.7270/Q2Z89FTM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50145416
PNG
(GSK2126458 | 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
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50145416
PNG
(GSK2126458 | 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
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50145416
PNG
(GSK2126458 | 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 0.340n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end amino acids) using ULight-4E-BP1 as substrate incubated for 1 hr by LANCE Ul...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113249
BindingDB Entry DOI: 10.7270/Q2PC3641
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50145416
PNG
(GSK2126458 | 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 0.680n/an/an/an/an/an/a



WuXi AppTec (Shanghai) Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) using ULight-4E-BP1(Thr37/46) peptide as substrate measured after 2 hrs by HTRF assay


ACS Med Chem Lett 9: 256-261 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00002
BindingDB Entry DOI: 10.7270/Q2FT8PP6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50145416
PNG
(GSK2126458 | 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


TBA

Assay Description
Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113109
BindingDB Entry DOI: 10.7270/Q2JH3QZ4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50145416
PNG
(GSK2126458 | 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 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mTOR (unknown origin) by LanthaScreen assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00412
BindingDB Entry DOI: 10.7270/Q2FX7F91
More data for this
Ligand-Target Pair