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BDBM50381994 CHEMBL2023295

SMILES: Cc1cn2c(cnc2c(Nc2cc(CN3CCCCC3)ns2)n1)-c1cnn(CC(=O)NCc2ccc(F)cc2)c1

InChI Key: InChIKey=PDBLNPBHCGQRPM-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50381994   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A


(Homo sapiens (Human))
BDBM50381994
PNG
(CHEMBL2023295)
Show SMILES Cc1cn2c(cnc2c(Nc2cc(CN3CCCCC3)ns2)n1)-c1cnn(CC(=O)NCc2ccc(F)cc2)c1
Show InChI InChI=1S/C28H30FN9OS/c1-19-15-38-24(21-13-32-37(16-21)18-25(39)30-12-20-5-7-22(29)8-6-20)14-31-28(38)27(33-19)34-26-11-23(35-40-26)17-36-9-3-2-4-10-36/h5-8,11,13-16H,2-4,9-10,12,17-18H2,1H3,(H,30,39)(H,33,34)
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PC cid
PC sid
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n/an/a 40n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay


Bioorg Med Chem Lett 22: 3544-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.051
BindingDB Entry DOI: 10.7270/Q2X34ZGD
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50381994
PNG
(CHEMBL2023295)
Show SMILES Cc1cn2c(cnc2c(Nc2cc(CN3CCCCC3)ns2)n1)-c1cnn(CC(=O)NCc2ccc(F)cc2)c1
Show InChI InChI=1S/C28H30FN9OS/c1-19-15-38-24(21-13-32-37(16-21)18-25(39)30-12-20-5-7-22(29)8-6-20)14-31-28(38)27(33-19)34-26-11-23(35-40-26)17-36-9-3-2-4-10-36/h5-8,11,13-16H,2-4,9-10,12,17-18H2,1H3,(H,30,39)(H,33,34)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 416n/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining...


Bioorg Med Chem Lett 22: 3544-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.051
BindingDB Entry DOI: 10.7270/Q2X34ZGD
More data for this
Ligand-Target Pair