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BDBM50394797 CHEMBL2163409

SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCN4CCOCC4)cc3)nn3cccc23)n[nH]1

InChI Key: InChIKey=STTWKDVRVDYNAH-JOCHJYFZSA-N

Data: 1 IC50  2 Kd

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 = 50394797   
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))
BDBM50394797
PNG
(CHEMBL2163409)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCN4CCOCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H35N9O3S/c1-20-17-25(33-32-20)30-27-24-3-2-9-37(24)34-28(31-27)41-23-6-4-21(5-7-23)29-26(38)19-36-10-8-22(18-36)40-16-13-35-11-14-39-15-12-35/h2-7,9,17,22H,8,10-16,18-19H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t22-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 43n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA


J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50394797
PNG
(CHEMBL2163409)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCN4CCOCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H35N9O3S/c1-20-17-25(33-32-20)30-27-24-3-2-9-37(24)34-28(31-27)41-23-6-4-21(5-7-23)29-26(38)19-36-10-8-22(18-36)40-16-13-35-11-14-39-15-12-35/h2-7,9,17,22H,8,10-16,18-19H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t22-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 11n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50394797
PNG
(CHEMBL2163409)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCN4CCOCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H35N9O3S/c1-20-17-25(33-32-20)30-27-24-3-2-9-37(24)34-28(31-27)41-23-6-4-21(5-7-23)29-26(38)19-36-10-8-22(18-36)40-16-13-35-11-14-39-15-12-35/h2-7,9,17,22H,8,10-16,18-19H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t22-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 6.60n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora kinase B catalytic domain by competition binding assay


J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair