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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 427.9
BDBM386037

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))
BDBM386037
PNG
(4-(4-(2-(azetidin-1-yl)-1-(2-chlorophenyl)ethyl)pi...)
Show SMILES Clc1ccccc1C(CN1CCC1)N1CCN(CC1)c1ncnc2NCC(=O)Nc12
Show InChI InChI=1S/C21H26ClN7O/c22-16-5-2-1-4-15(16)17(13-27-6-3-7-27)28-8-10-29(11-9-28)21-19-20(24-14-25-21)23-12-18(30)26-19/h1-2,4-5,14,17H,3,6-13H2,(H,26,30)(H,23,24,25)
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))
BDBM386037
PNG
(4-(4-(2-(azetidin-1-yl)-1-(2-chlorophenyl)ethyl)pi...)
Show SMILES Clc1ccccc1C(CN1CCC1)N1CCN(CC1)c1ncnc2NCC(=O)Nc12
Show InChI InChI=1S/C21H26ClN7O/c22-16-5-2-1-4-15(16)17(13-27-6-3-7-27)28-8-10-29(11-9-28)21-19-20(24-14-25-21)23-12-18(30)26-19/h1-2,4-5,14,17H,3,6-13H2,(H,26,30)(H,23,24,25)
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