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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase mTOR' and Ligand = 'BDBM50505416'   
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))
BDBM50505416
PNG
(CHEMBL4574759)
Show SMILES [H][C@]12Cc3c(nc(nc3N3C4CCC3COC4)-c3ccc(N)nc3)N1CCOC2 |r|
Show InChI InChI=1S/C20H24N6O2/c21-17-4-1-12(8-22-17)18-23-19-16(7-15-11-27-6-5-25(15)19)20(24-18)26-13-2-3-14(26)10-28-9-13/h1,4,8,13-15H,2-3,5-7,9-11H2,(H2,21,22)/t13?,14?,15-/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
31n/an/an/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-fused mTOR (1360 to 2549 residues) expressed in b...


J Med Chem 62: 8609-8630 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00972
BindingDB Entry DOI: 10.7270/Q2DJ5JW1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50505416
PNG
(CHEMBL4574759)
Show SMILES [H][C@]12Cc3c(nc(nc3N3C4CCC3COC4)-c3ccc(N)nc3)N1CCOC2 |r|
Show InChI InChI=1S/C20H24N6O2/c21-17-4-1-12(8-22-17)18-23-19-16(7-15-11-27-6-5-25(15)19)20(24-18)26-13-2-3-14(26)10-28-9-13/h1,4,8,13-15H,2-3,5-7,9-11H2,(H2,21,22)/t13?,14?,15-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.5n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to wild-type human partial length mTOR (L1382 to W2549 residues) expressed in mammalian expression system by kinome scan assay


J Med Chem 62: 8609-8630 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00972
BindingDB Entry DOI: 10.7270/Q2DJ5JW1
More data for this
Ligand-Target Pair