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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 = 'BDBM50343779'   
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))
BDBM50343779
PNG
(1-(4-((R)-4-((1R,5S)-8-oxa-3-azabicyclo[3.2.1]octa...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@]2(C)CCO)c(n1)N1C[C@@H]2CC[C@H](C1)O2 |r|
Show InChI InChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343779
PNG
(1-(4-((R)-4-((1R,5S)-8-oxa-3-azabicyclo[3.2.1]octa...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@]2(C)CCO)c(n1)N1C[C@@H]2CC[C@H](C1)O2 |r|
Show InChI InChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m1/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 27n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343779
PNG
(1-(4-((R)-4-((1R,5S)-8-oxa-3-azabicyclo[3.2.1]octa...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@]2(C)CCO)c(n1)N1C[C@@H]2CC[C@H](C1)O2 |r|
Show InChI InChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m1/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 28n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair