BDBM19729 8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}-3,3-dimethyl-2H,3H,4H,10H-pyrimido[1,2-a]indol-10-one::WAY-207890

SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC(C)(C)CN=C3C(=O)c2c1

InChI Key InChIKey=ZOZALKWQMYXXPW-ZDUSSCGKSA-N

Data  1 KI  2 ITC

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 19729   

TargetCaspase-3(Homo sapiens (Human))
Wyeth Research

LigandPNGBDBM19729(8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...)
Affinity DataKi:  265nMAssay Description:Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 19729   

CellCaspase-3(Homo sapiens (Human))
Wyeth Research

SyringePNGBDBM19729(8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...)
ITC DataΔG°: -11.0kcal/mole −TΔS°: -8.18kcal/mole ΔH°: -2.75kcal/mole logk: 1.25E+8
pH: 7.2 T: 25.00°C 
In DepthDetails ArticlePubMed
CellCaspase-3|IST-1 Complex(Homo sapiens (Human))
Wyeth Research

SyringePNGBDBM19729(8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...)
ITC DataΔG°: -8.94kcal/mole −TΔS°: -4.27kcal/mole ΔH°: -4.66kcal/mole logk: 3.63E+6
pH: 7.2 T: 25.00°C 
In DepthDetails ArticlePubMed