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BDBM50198048 CHEMBL3941909

SMILES: CCc1ccc(cc1)\N=C1/S\C(=C/c2ccncc2)C(=O)N1CCOC

InChI Key: InChIKey=NNYRUSJDMFVRJF-JHRGVAJVSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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 1 hit for monomerid = 50198048   
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))
BDBM50198048
PNG
(CHEMBL3941909)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccncc2)C(=O)N1CCOC
Show InChI InChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 480n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human Aurora A kinase (122 to 40 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells using biotinylated STK2 su...


J Med Chem 59: 7188-211 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00709
BindingDB Entry DOI: 10.7270/Q2JM2CM5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)