BDBM87047 Bisanilinopyrimidine inhibitor, 1::Bisanilinopyrimidine, 3h::US9249124, 9

SMILES c1ccc(cc1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O

InChI Key InChIKey=BUKMSYYNNHEANR-UHFFFAOYSA-N

Data  6 IC50  3 Kd  1 ITC

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 87047   

TargetAurora kinase A(Human)
Moffitt Cancer Center

LigandPNGBDBM87047(Bisanilinopyrimidine, 3h | Bisanilinopyrimidine in...)
Affinity DataIC50: 10nM Kd:  39nMpH: 7.4 T: 2°CAssay Description:The formation of ADP from ATP was quantified using a coupled enzyme assay (DiscoverX) in with a fluorescent resorufin dye is generated from the inter...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/18/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAurora kinase A(Human)
Moffitt Cancer Center

LigandPNGBDBM87047(Bisanilinopyrimidine, 3h | Bisanilinopyrimidine in...)
Affinity DataIC50: 10nMAssay Description:In vitro enzyme activity assay using Aurora Kinase A. More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/15/2013
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAurora kinase A(Human)
Moffitt Cancer Center

LigandPNGBDBM87047(Bisanilinopyrimidine, 3h | Bisanilinopyrimidine in...)
Affinity DataIC50: 10nMpH: 7.4 T: 2°CAssay Description:Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v)...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/27/2017
Entry Details
Go to US Patent
PDB3D3D Structure (crystal)
TargetAurora kinase A(Human)
Moffitt Cancer Center

LigandPNGBDBM87047(Bisanilinopyrimidine, 3h | Bisanilinopyrimidine in...)
Affinity DataIC50: 10nMpH: 7.4 T: 2°CAssay Description:Aurora A was exchanged into 50 mM phosphate buffer (pH 7.4) including 1 mM DTT via PD-10 columns and was concentrated to 20 mg mL-1 using Amicon Ultr...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/27/2017
Entry Details
Go to US Patent
PDB3D3D Structure (crystal)
TargetAurora kinase A(Human)
Moffitt Cancer Center

LigandPNGBDBM87047(Bisanilinopyrimidine, 3h | Bisanilinopyrimidine in...)
Affinity DataIC50: 10nM Kd:  39nMpH: 7.4Assay Description:The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/27/2017
Entry Details
Go to US Patent
PDB3D3D Structure (crystal)
TargetAurora kinase A(Human)
Moffitt Cancer Center

LigandPNGBDBM87047(Bisanilinopyrimidine, 3h | Bisanilinopyrimidine in...)
Affinity DataIC50: 10nMAssay Description:Inhibition of His6 tagged MBP fused human aurora A (123 to 390 residues) expressed in Escherichia coli Tuner (DE3) cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/22/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAurora kinase A(Human)
Moffitt Cancer Center

LigandPNGBDBM87047(Bisanilinopyrimidine, 3h | Bisanilinopyrimidine in...)
Affinity DataKd:  39nMAssay Description:Binding affinity to His6 tagged MBP fused human aurora A (123 to 390 residues) expressed in Escherichia coli Tuner (DE3) cells by isothermal titratio...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/22/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 87047   

CellSerine/threonine-protein kinase Aurora-A(Human)
Moffitt Cancer Center

SyringePNGBDBM87047(Bisanilinopyrimidine, 3h | Bisanilinopyrimidine in...)
ITC Data−TΔS°: -3.85kcal/mole ΔH°: -14.1kcal/mole
pH: 7.4 T: 25.00°C