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BDBM50382000 CHEMBL2022116

SMILES: CC(C)CCNC(=O)Cn1cc(cn1)-c1cnc2c(Nc3cc(CN4CCCCC4)ns3)nc(C)cn12

InChI Key: InChIKey=IPYDECLHITWSQH-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50382000   
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 B


(Homo sapiens (Human))
BDBM50382000
PNG
(CHEMBL2022116)
Show SMILES CC(C)CCNC(=O)Cn1cc(cn1)-c1cnc2c(Nc3cc(CN4CCCCC4)ns3)nc(C)cn12
Show InChI InChI=1S/C26H35N9OS/c1-18(2)7-8-27-23(36)17-34-15-20(12-29-34)22-13-28-26-25(30-19(3)14-35(22)26)31-24-11-21(32-37-24)16-33-9-5-4-6-10-33/h11-15,18H,4-10,16-17H2,1-3H3,(H,27,36)(H,30,31)
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PC cid
PC sid
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n/an/a 44n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of aurora B 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 A


(Homo sapiens (Human))
BDBM50382000
PNG
(CHEMBL2022116)
Show SMILES CC(C)CCNC(=O)Cn1cc(cn1)-c1cnc2c(Nc3cc(CN4CCCCC4)ns3)nc(C)cn12
Show InChI InChI=1S/C26H35N9OS/c1-18(2)7-8-27-23(36)17-34-15-20(12-29-34)22-13-28-26-25(30-19(3)14-35(22)26)31-24-11-21(32-37-24)16-33-9-5-4-6-10-33/h11-15,18H,4-10,16-17H2,1-3H3,(H,27,36)(H,30,31)
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n/an/a 1.80E+3n/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))
BDBM50382000
PNG
(CHEMBL2022116)
Show SMILES CC(C)CCNC(=O)Cn1cc(cn1)-c1cnc2c(Nc3cc(CN4CCCCC4)ns3)nc(C)cn12
Show InChI InChI=1S/C26H35N9OS/c1-18(2)7-8-27-23(36)17-34-15-20(12-29-34)22-13-28-26-25(30-19(3)14-35(22)26)31-24-11-21(32-37-24)16-33-9-5-4-6-10-33/h11-15,18H,4-10,16-17H2,1-3H3,(H,27,36)(H,30,31)
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PC cid
PC sid
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PubMed
n/an/an/an/a>1.00E+3n/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