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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 403.4
BDBM386047

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))
BDBM386047
PNG
(4-(4-(1-(3,4-difluorophenyl)-2-(methylamino)ethyl)...)
Show SMILES CNCC(N1CCN(CC1)c1ncnc2NCC(=O)Nc12)c1ccc(F)c(F)c1
Show InChI InChI=1S/C19H23F2N7O/c1-22-9-15(12-2-3-13(20)14(21)8-12)27-4-6-28(7-5-27)19-17-18(24-11-25-19)23-10-16(29)26-17/h2-3,8,11,15,22H,4-7,9-10H2,1H3,(H,26,29)(H,23,24,25)
PDB

Reactome pathway
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))
BDBM386047
PNG
(4-(4-(1-(3,4-difluorophenyl)-2-(methylamino)ethyl)...)
Show SMILES CNCC(N1CCN(CC1)c1ncnc2NCC(=O)Nc12)c1ccc(F)c(F)c1
Show InChI InChI=1S/C19H23F2N7O/c1-22-9-15(12-2-3-13(20)14(21)8-12)27-4-6-28(7-5-27)19-17-18(24-11-25-19)23-10-16(29)26-17/h2-3,8,11,15,22H,4-7,9-10H2,1H3,(H,26,29)(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