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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 = 'BDBM35578'   
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))
BDBM35578
PNG
(pyrazolo pyrimidine, 10)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4cccnc4)CC3)c2n1
Show InChI InChI=1S/C28H33N9O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-18-31-37(27(24)34-25)23-8-11-35(12-9-23)19-20-3-2-10-30-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H2,29,32,38)
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.380n/an/an/an/a7.423



Wyeth Research



Assay Description
The enzyme was assayed in DELFIA format using purified FLAG-TOR in kinase buffer containing ATP and His6-S6K in the presence of inhibitor compounds. ...


J Med Chem 52: 5013-6 (2009)


Article DOI: 10.1021/jm900851f
BindingDB Entry DOI: 10.7270/Q2SJ1HZD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35578
PNG
(pyrazolo pyrimidine, 10)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4cccnc4)CC3)c2n1
Show InChI InChI=1S/C28H33N9O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-18-31-37(27(24)34-25)23-8-11-35(12-9-23)19-20-3-2-10-30-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H2,29,32,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.380n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35578
PNG
(pyrazolo pyrimidine, 10)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4cccnc4)CC3)c2n1
Show InChI InChI=1S/C28H33N9O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-18-31-37(27(24)34-25)23-8-11-35(12-9-23)19-20-3-2-10-30-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H2,29,32,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair