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BDBM50382003 CHEMBL2022123

SMILES: CC1CCCN(Cc2cc(Nc3nc(C)cn4c(cnc34)-c3cnn(Cc4nc5ccccc5[nH]4)c3)sn2)C1

InChI Key: InChIKey=VSDJQVBNLIHGKB-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50382003   
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))
BDBM50382003
PNG
(CHEMBL2022123)
Show SMILES CC1CCCN(Cc2cc(Nc3nc(C)cn4c(cnc34)-c3cnn(Cc4nc5ccccc5[nH]4)c3)sn2)C1
Show InChI InChI=1S/C28H30N10S/c1-18-6-5-9-36(13-18)16-21-10-26(39-35-21)34-27-28-29-12-24(38(28)14-19(2)31-27)20-11-30-37(15-20)17-25-32-22-7-3-4-8-23(22)33-25/h3-4,7-8,10-12,14-15,18H,5-6,9,13,16-17H2,1-2H3,(H,31,34)(H,32,33)
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PC cid
PC sid
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n/an/a 18n/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))
BDBM50382003
PNG
(CHEMBL2022123)
Show SMILES CC1CCCN(Cc2cc(Nc3nc(C)cn4c(cnc34)-c3cnn(Cc4nc5ccccc5[nH]4)c3)sn2)C1
Show InChI InChI=1S/C28H30N10S/c1-18-6-5-9-36(13-18)16-21-10-26(39-35-21)34-27-28-29-12-24(38(28)14-19(2)31-27)20-11-30-37(15-20)17-25-32-22-7-3-4-8-23(22)33-25/h3-4,7-8,10-12,14-15,18H,5-6,9,13,16-17H2,1-2H3,(H,31,34)(H,32,33)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 534n/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