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BDBM17053 BX-320::N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylpropanediamide::N-{3-[(5-bromo-2-{[3-(pyrrolidin-1-ylcarbonylamino)phenyl]amino}pyrimidin-4-yl)amino]propyl}-2,2-dimethylpropanediamide

SMILES: CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br

InChI Key: InChIKey=ZNSULAZTNWFKEW-UHFFFAOYSA-N

Data: 4 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 = 17053   
Target
(Institution)
LigandTarget
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))
BDBM17053
PNG
(BX-320 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcar...)
Show SMILES CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
Show InChI InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
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n/an/a 39n/an/an/an/a7.222



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...


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


(Homo sapiens (human))
BDBM17053
PNG
(BX-320 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcar...)
Show SMILES CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
Show InChI InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
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n/an/a 39n/an/an/an/an/an/a



S BIO Pte Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDK1 using [gamma33P]-ATP as substrate after 30 mins by scintillation counting


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


(Homo sapiens (human))
BDBM17053
PNG
(BX-320 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcar...)
Show SMILES CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
Show InChI InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
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n/an/a 39n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant PDK1 assessed as PtdIns-3,4-P2-mediated AKT2 activation using biotin-ARRRDGGGAQPFRPRAATF as substrate after 2 hrs by ...


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


(Homo sapiens (human))
BDBM17053
PNG
(BX-320 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcar...)
Show SMILES CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
Show InChI InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of N terminal His-tagged human recombinant PDK1 using H2NARRRGVTTKTFCGT peptide as substrate assessed as substrate phosphorylation after 4...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM17053
PNG
(BX-320 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcar...)
Show SMILES CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
Show InChI InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
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n/an/a 1.50E+3n/an/an/an/an/an/a



S BIO Pte Ltd

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Citation and Details
More data for this
Ligand-Target Pair