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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Aurora kinase A' and Ligand = 'BDBM92830'   
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))
BDBM92830
PNG
(Bisanilinopyrimidine, 9c | US9249124, 46)
Show SMILES COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C20H20ClN5O2/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92830
PNG
(Bisanilinopyrimidine, 9c | US9249124, 46)
Show SMILES COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C20H20ClN5O2/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26)
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US Patent
n/an/a 18n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM92830
PNG
(Bisanilinopyrimidine, 9c | US9249124, 46)
Show SMILES COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C20H20ClN5O2/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26)
PDB
MMDB

NCI pathway
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PC cid
PC sid
UniChem
US Patent
n/an/a 5.50E+3n/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