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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Aurora kinase A' and Ligand = 'BDBM92843'   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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n/an/a 3.10n/an/an/an/an/an/a



Moffitt Cancer Center



Assay Description
In vitro enzyme activity assay using Aurora Kinase A.


J Med Chem 55: 7392-416 (2012)


Article DOI: 10.1021/jm300334d
BindingDB Entry DOI: 10.7270/Q2V986NH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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n/an/a 3.10n/an/an/an/a7.425



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay 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)...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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n/an/a 3.10 18n/an/an/a7.4n/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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n/an/a 3.10n/an/an/an/a7.418



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay 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...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM92843
PNG
(Bisanilinopyrimidine, 12a | US9249124, 59)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)-c2nnn[nH]2)n1
Show InChI InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
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US Patent
n/an/a>1.00E+4n/an/an/an/an/a37



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)