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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 429.4
BDBM386048

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))
BDBM386048
PNG
(4-(4-(2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethy...)
Show SMILES Fc1ccc(cc1F)C(CN1CCC1)N1CCN(CC1)c1ncnc2NCC(=O)Nc12
Show InChI InChI=1S/C21H25F2N7O/c22-15-3-2-14(10-16(15)23)17(12-28-4-1-5-28)29-6-8-30(9-7-29)21-19-20(25-13-26-21)24-11-18(31)27-19/h2-3,10,13,17H,1,4-9,11-12H2,(H,27,31)(H,24,25,26)
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))
BDBM386048
PNG
(4-(4-(2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethy...)
Show SMILES Fc1ccc(cc1F)C(CN1CCC1)N1CCN(CC1)c1ncnc2NCC(=O)Nc12
Show InChI InChI=1S/C21H25F2N7O/c22-15-3-2-14(10-16(15)23)17(12-28-4-1-5-28)29-6-8-30(9-7-29)21-19-20(25-13-26-21)24-11-18(31)27-19/h2-3,10,13,17H,1,4-9,11-12H2,(H,27,31)(H,24,25,26)
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