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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 492.5
BDBM386062

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))
BDBM386062
PNG
(4-(4-(2-((2-(dimethylamino)ethyl)amino)-1-(3-(trif...)
Show SMILES CN(C)CCNCC(N1CCN(CC1)c1ncnc2NCC(=O)Nc12)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H31F3N8O/c1-32(2)7-6-27-13-18(16-4-3-5-17(12-16)23(24,25)26)33-8-10-34(11-9-33)22-20-21(29-15-30-22)28-14-19(35)31-20/h3-5,12,15,18,27H,6-11,13-14H2,1-2H3,(H,31,35)(H,28,29,30)
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/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))
BDBM386062
PNG
(4-(4-(2-((2-(dimethylamino)ethyl)amino)-1-(3-(trif...)
Show SMILES CN(C)CCNCC(N1CCN(CC1)c1ncnc2NCC(=O)Nc12)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H31F3N8O/c1-32(2)7-6-27-13-18(16-4-3-5-17(12-16)23(24,25)26)33-8-10-34(11-9-33)22-20-21(29-15-30-22)28-14-19(35)31-20/h3-5,12,15,18,27H,6-11,13-14H2,1-2H3,(H,31,35)(H,28,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+3n/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