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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase mTOR' and Ligand = 'BDBM50348452'   
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))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria


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


(Homo sapiens (Human))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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Article
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n/an/a 0.130n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells


Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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Article
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n/an/a 0.800n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 4308-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.099
BindingDB Entry DOI: 10.7270/Q2MG7PV5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal FLAG-tagged mTOR (1362-end residues) in presence of [gamma33P]ATP after 40 mins


Eur J Med Chem 129: 135-150 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.015
BindingDB Entry DOI: 10.7270/Q2QN692K
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay


Bioorg Med Chem 26: 3992-4000 (2018)


Article DOI: 10.1016/j.bmc.2018.06.025
BindingDB Entry DOI: 10.7270/Q2668GVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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US Patent
n/an/a 8.90n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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PubMed
n/an/a<100n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114498
BindingDB Entry DOI: 10.7270/Q2ZG6XB2
More data for this
Ligand-Target Pair