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BDBM50382019 CHEMBL2022709

SMILES: CC1CCCN(Cc2cc(Nc3nc(C)cn4c(cnc34)-c3cnn(CC(=O)NC4C=CN(O)C=C4)c3)sn2)C1

InChI Key: InChIKey=ORCUWBLKOFIGIQ-UHFFFAOYSA-N

Data: 2 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 3 hits for monomerid = 50382019   
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))
BDBM50382019
PNG
(CHEMBL2022709)
Show SMILES CC1CCCN(Cc2cc(Nc3nc(C)cn4c(cnc34)-c3cnn(CC(=O)NC4C=CN(O)C=C4)c3)sn2)C1
Show InChI InChI=1S/C27H32N10O2S/c1-18-4-3-7-34(13-18)16-22-10-25(40-33-22)32-26-27-28-12-23(37(27)14-19(2)30-26)20-11-29-35(15-20)17-24(38)31-21-5-8-36(39)9-6-21/h5-6,8-12,14-15,18,21,39H,3-4,7,13,16-17H2,1-2H3,(H,30,32)(H,31,38)
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PC sid
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n/an/an/an/a 402n/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))
BDBM50382019
PNG
(CHEMBL2022709)
Show SMILES CC1CCCN(Cc2cc(Nc3nc(C)cn4c(cnc34)-c3cnn(CC(=O)NC4C=CN(O)C=C4)c3)sn2)C1
Show InChI InChI=1S/C27H32N10O2S/c1-18-4-3-7-34(13-18)16-22-10-25(40-33-22)32-26-27-28-12-23(37(27)14-19(2)30-26)20-11-29-35(15-20)17-24(38)31-21-5-8-36(39)9-6-21/h5-6,8-12,14-15,18,21,39H,3-4,7,13,16-17H2,1-2H3,(H,30,32)(H,31,38)
PDB
MMDB

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 68n/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))
BDBM50382019
PNG
(CHEMBL2022709)
Show SMILES CC1CCCN(Cc2cc(Nc3nc(C)cn4c(cnc34)-c3cnn(CC(=O)NC4C=CN(O)C=C4)c3)sn2)C1
Show InChI InChI=1S/C27H32N10O2S/c1-18-4-3-7-34(13-18)16-22-10-25(40-33-22)32-26-27-28-12-23(37(27)14-19(2)30-26)20-11-29-35(15-20)17-24(38)31-21-5-8-36(39)9-6-21/h5-6,8-12,14-15,18,21,39H,3-4,7,13,16-17H2,1-2H3,(H,30,32)(H,31,38)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 91n/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