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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 459.9
BDBM386059

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))
BDBM386059
PNG
(4-(4-(1-(4-chloro-3-fluorophenyl)-2-(pyrrolidin-1-...)
Show SMILES Fc1cc(ccc1Cl)C(CN1CCCC1)N1CCN(CC1)c1ncnc2NCC(=O)Nc12
Show InChI InChI=1S/C22H27ClFN7O/c23-16-4-3-15(11-17(16)24)18(13-29-5-1-2-6-29)30-7-9-31(10-8-30)22-20-21(26-14-27-22)25-12-19(32)28-20/h3-4,11,14,18H,1-2,5-10,12-13H2,(H,28,32)(H,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 300n/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))
BDBM386059
PNG
(4-(4-(1-(4-chloro-3-fluorophenyl)-2-(pyrrolidin-1-...)
Show SMILES Fc1cc(ccc1Cl)C(CN1CCCC1)N1CCN(CC1)c1ncnc2NCC(=O)Nc12
Show InChI InChI=1S/C22H27ClFN7O/c23-16-4-3-15(11-17(16)24)18(13-29-5-1-2-6-29)30-7-9-31(10-8-30)22-20-21(26-14-27-22)25-12-19(32)28-20/h3-4,11,14,18H,1-2,5-10,12-13H2,(H,28,32)(H,25,26,27)
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