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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 418.5
BDBM50264550

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50264550
PNG
(7-(5-(3-(4-ethylpiperazin-1-yl)propoxy)-1H-indol-2...)
Show SMILES CCN1CCN(CCCOc2ccc3[nH]c(cc3c2)-c2cccc3CNC(=O)c23)CC1
Show InChI InChI=1S/C25H30N4O2/c1-2-28-10-12-29(13-11-28)9-4-14-31-20-7-8-22-19(15-20)16-23(27-22)21-6-3-5-18-17-26-25(30)24(18)21/h3,5-8,15-16,27H,2,4,9-14,17H2,1H3,(H,26,30)
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Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Bioorg Med Chem Lett 18: 5130-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.090
BindingDB Entry DOI: 10.7270/Q2RF5TVZ
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50264550
PNG
(7-(5-(3-(4-ethylpiperazin-1-yl)propoxy)-1H-indol-2...)
Show SMILES CCN1CCN(CCCOc2ccc3[nH]c(cc3c2)-c2cccc3CNC(=O)c23)CC1
Show InChI InChI=1S/C25H30N4O2/c1-2-28-10-12-29(13-11-28)9-4-14-31-20-7-8-22-19(15-20)16-23(27-22)21-6-3-5-18-17-26-25(30)24(18)21/h3,5-8,15-16,27H,2,4,9-14,17H2,1H3,(H,26,30)
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Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin)


Bioorg Med Chem Lett 18: 5130-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.090
BindingDB Entry DOI: 10.7270/Q2RF5TVZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50264550
PNG
(7-(5-(3-(4-ethylpiperazin-1-yl)propoxy)-1H-indol-2...)
Show SMILES CCN1CCN(CCCOc2ccc3[nH]c(cc3c2)-c2cccc3CNC(=O)c23)CC1
Show InChI InChI=1S/C25H30N4O2/c1-2-28-10-12-29(13-11-28)9-4-14-31-20-7-8-22-19(15-20)16-23(27-22)21-6-3-5-18-17-26-25(30)24(18)21/h3,5-8,15-16,27H,2,4,9-14,17H2,1H3,(H,26,30)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK1 (unknown origin)


Bioorg Med Chem Lett 18: 5130-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.090
BindingDB Entry DOI: 10.7270/Q2RF5TVZ
More data for this
Ligand-Target Pair