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PDB code 2NP8

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A

  (267/267 = 100%)
(Homo sapiens (Human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 42n/an/an/an/an/an/a



ActiveSight

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A


Bioorg Med Chem Lett 17: 688-91 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.086
BindingDB Entry DOI: 10.7270/Q2N0165M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A

  (267/267 = 100%)
(Homo sapiens (Human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 42n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase (unknown origin)


Eur J Med Chem 140: 1-19 (2017)


Article DOI: 10.1016/j.ejmech.2017.08.045
BindingDB Entry DOI: 10.7270/Q2WD4385
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A

  (267/267 = 100%)
(Homo sapiens (Human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 42n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A


Proc Natl Acad Sci U S A 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output