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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 452.4
BDBM386013

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Proline-rich AKT1 substrate 1


(Homo sapiens (Human))
BDBM386013
PNG
(US10287300, Compound A19 | {2-(3-Fluoro-4-trifluor...)
Show SMILES CN(C)CC(N1CCN(CC1)c1ncnc2NCCCc12)c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C22H28F4N6/c1-30(2)13-19(15-5-6-17(18(23)12-15)22(24,25)26)31-8-10-32(11-9-31)21-16-4-3-7-27-20(16)28-14-29-21/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3,(H,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 62n/an/an/an/an/an/a



University of Wisconsin at Madison



Assay Description
A TTP Mosquito liquid handling instrument was used to place 125 nl of the appropriate concentration of inhibitor in 100% DMSO (for a dose response cu...


J Med Chem 51: 7243-52 (2008)


BindingDB Entry DOI: 10.7270/Q26M394B
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase beta-1 [T412E]


(Homo sapiens (Human))
BDBM386013
PNG
(US10287300, Compound A19 | {2-(3-Fluoro-4-trifluor...)
Show SMILES CN(C)CC(N1CCN(CC1)c1ncnc2NCCCc12)c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C22H28F4N6/c1-30(2)13-19(15-5-6-17(18(23)12-15)22(24,25)26)31-8-10-32(11-9-31)21-16-4-3-7-27-20(16)28-14-29-21/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3,(H,27,28,29)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 62n/an/an/an/an/an/a



University of Wisconsin at Madison



Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


J Med Chem 51: 7243-52 (2008)


BindingDB Entry DOI: 10.7270/Q26M394B
More data for this
Ligand-Target Pair