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PubMed code 20426425

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
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))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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Article
PubMed
n/an/a 3.5n/an/an/an/an/a30



University of Sheffield



Assay Description
Inhibition of Aurora A was assessed in duplicated radiometric assay containing 100uM [gamma-32P] ATP and quantified by p81 phosphocellulose assay.


ACS Chem Biol 5: 563-76 (2010)


Article DOI: 10.1021/cb100053q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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KEGG

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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
PubMed
n/an/a 5n/an/an/an/an/a30



University of Sheffield



Assay Description
Inhibition of Aurora A was assessed in duplicated radiometric assay containing 100uM [gamma-32P] ATP and quantified by p81 phosphocellulose assay.


ACS Chem Biol 5: 563-76 (2010)


Article DOI: 10.1021/cb100053q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%