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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR' and Ligand = 'BDBM50439517'   
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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50439517
PNG
(CHEMBL2418349)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOC[C@@H]2CC)c2n(C)ncc2n1 |r|
Show InChI InChI=1S/C21H27N7O2/c1-4-16-13-30-11-10-28(16)20-18-17(12-23-27(18)3)25-19(26-20)14-6-8-15(9-7-14)24-21(29)22-5-2/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H2,22,24,29)/t16-/m0/s1
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by L...


Bioorg Med Chem Lett 23: 5097-104 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.027
BindingDB Entry DOI: 10.7270/Q2QN687D
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50439517
PNG
(CHEMBL2418349)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOC[C@@H]2CC)c2n(C)ncc2n1 |r|
Show InChI InChI=1S/C21H27N7O2/c1-4-16-13-30-11-10-28(16)20-18-17(12-23-27(18)3)25-19(26-20)14-6-8-15(9-7-14)24-21(29)22-5-2/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H2,22,24,29)/t16-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of Akt phosphorylation at Ser473


Bioorg Med Chem Lett 23: 5097-104 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.027
BindingDB Entry DOI: 10.7270/Q2QN687D
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50439517
PNG
(CHEMBL2418349)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOC[C@@H]2CC)c2n(C)ncc2n1 |r|
Show InChI InChI=1S/C21H27N7O2/c1-4-16-13-30-11-10-28(16)20-18-17(12-23-27(18)3)25-19(26-20)14-6-8-15(9-7-14)24-21(29)22-5-2/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H2,22,24,29)/t16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation


Bioorg Med Chem Lett 23: 5097-104 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.027
BindingDB Entry DOI: 10.7270/Q2QN687D
More data for this
Ligand-Target Pair