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BDBM17004 BX-517::Indolinone based inhibitor, 4i::[(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-2,3-dihydro-1H-indol-5-yl]urea

SMILES: C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1

InChI Key: InChIKey=DFURSNCTQGJRRX-JYRVWZFOSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 17004   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM17004
PNG
(BX-517 | Indolinone based inhibitor, 4i | [(3Z)-2-...)
Show SMILES C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
Show InChI InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
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n/an/a 5n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The coupled assay can detect inhibitors of AKT2 activation, as well as direct inhibitors of PDK1 or AKT2. Inactive AKT2 is activated in situ by incub...


Bioorg Med Chem Lett 17: 3819-25 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.060
BindingDB Entry DOI: 10.7270/Q29G5K22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM17004
PNG
(BX-517 | Indolinone based inhibitor, 4i | [(3Z)-2-...)
Show SMILES C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
Show InChI InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
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n/an/a 5n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The coupled assay can detect inhibitors of AKT2 activation, as well as direct inhibitors of PDK1 or AKT2. Inactive AKT2 is activated in situ by incub...


Bioorg Med Chem Lett 17: 3814-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.071
BindingDB Entry DOI: 10.7270/Q25Q4TBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM17004
PNG
(BX-517 | Indolinone based inhibitor, 4i | [(3Z)-2-...)
Show SMILES C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
Show InChI InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
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n/an/a 9n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM17004
PNG
(BX-517 | Indolinone based inhibitor, 4i | [(3Z)-2-...)
Show SMILES C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
Show InChI InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin)


J Med Chem 56: 2726-37 (2013)


Article DOI: 10.1021/jm4000227
BindingDB Entry DOI: 10.7270/Q24Q7WCF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM17004
PNG
(BX-517 | Indolinone based inhibitor, 4i | [(3Z)-2-...)
Show SMILES C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
Show InChI InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
PDB
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n/an/a 6n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
PDK1 inhibitory activity is measured directly using PDK1, a peptide substrate, 33PATP, and compound followed by capture on P81 phospho-cellulose pape...


Bioorg Med Chem Lett 17: 3814-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.071
BindingDB Entry DOI: 10.7270/Q25Q4TBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)