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BDBM50382012 CHEMBL2023301

SMILES: COc1cccc(CNC(=O)Cn2cc(cn2)-c2cnc3c(Nc4cc(CN5CCCC(C)C5)ns4)nc(C)cn23)c1

InChI Key: InChIKey=GANVFRXETVPEAB-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50382012   
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))
BDBM50382012
PNG
(CHEMBL2023301)
Show SMILES COc1cccc(CNC(=O)Cn2cc(cn2)-c2cnc3c(Nc4cc(CN5CCCC(C)C5)ns4)nc(C)cn23)c1
Show InChI InChI=1S/C30H35N9O2S/c1-20-6-5-9-37(15-20)18-24-11-28(42-36-24)35-29-30-32-14-26(39(30)16-21(2)34-29)23-13-33-38(17-23)19-27(40)31-12-22-7-4-8-25(10-22)41-3/h4,7-8,10-11,13-14,16-17,20H,5-6,9,12,15,18-19H2,1-3H3,(H,31,40)(H,34,35)
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PC sid
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PubMed
n/an/an/an/a 442n/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
Aurora kinase A


(Homo sapiens (human))
BDBM50382012
PNG
(CHEMBL2023301)
Show SMILES COc1cccc(CNC(=O)Cn2cc(cn2)-c2cnc3c(Nc4cc(CN5CCCC(C)C5)ns4)nc(C)cn23)c1
Show InChI InChI=1S/C30H35N9O2S/c1-20-6-5-9-37(15-20)18-24-11-28(42-36-24)35-29-30-32-14-26(39(30)16-21(2)34-29)23-13-33-38(17-23)19-27(40)31-12-22-7-4-8-25(10-22)41-3/h4,7-8,10-11,13-14,16-17,20H,5-6,9,12,15,18-19H2,1-3H3,(H,31,40)(H,34,35)
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MMDB

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 57n/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))
BDBM50382012
PNG
(CHEMBL2023301)
Show SMILES COc1cccc(CNC(=O)Cn2cc(cn2)-c2cnc3c(Nc4cc(CN5CCCC(C)C5)ns4)nc(C)cn23)c1
Show InChI InChI=1S/C30H35N9O2S/c1-20-6-5-9-37(15-20)18-24-11-28(42-36-24)35-29-30-32-14-26(39(30)16-21(2)34-29)23-13-33-38(17-23)19-27(40)31-12-22-7-4-8-25(10-22)41-3/h4,7-8,10-11,13-14,16-17,20H,5-6,9,12,15,18-19H2,1-3H3,(H,31,40)(H,34,35)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 41n/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