BDBM82124 adenosine-derived inhibitor (Grp78), 1

SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O

InChI Key InChIKey=XTWYTFMLZFPYCI-KQYNXXCUSA-M

Data  1 KI  2 Kd  1 Koff  1 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 3 hits for monomerid = 82124   

TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D)

LigandPNGBDBM82124(adenosine-derived inhibitor (Grp78), 1)
Affinity DataKi:  110nM ΔG°:  -9.49kcal/molepH: 7.4 T: 2°CAssay Description:The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D)

LigandPNGBDBM82124(adenosine-derived inhibitor (Grp78), 1)
Affinity DataKd:  500nMpH: 7.4 T: 2°CAssay Description:SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndoplasmic reticulum chaperone BiP(Homo sapiens (Human))
Vernalis (R&D)

LigandPNGBDBM82124(adenosine-derived inhibitor (Grp78), 1)
Affinity DataKd:  2.17E+3nM Kon:  0.00500M-1s-1pH: 7.4 T: 2°CAssay Description:SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 82124   

CellGrp78(Homo sapiens (Human))
Vernalis (R&D)

SyringePNGBDBM82124(adenosine-derived inhibitor (Grp78), 1)
ITC Data−TΔS°: -6.09kcal/mole ΔH°: -1.29kcal/mole logk: 3.83E+3
pH: 7.4 T: 25.00°C 
In DepthDetails ArticlePubMed