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BDBM50198044 CHEMBL3903187

SMILES: CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cc3)-c3nnn[nH]3)c2)C(=O)N1C

InChI Key: InChIKey=WWPZBBQLQAEXGE-ZMSDRGEISA-N

Data: 2 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 2 hits for monomerid = 50198044   
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 B/Incenp


(Homo sapiens (Human))
BDBM50198044
PNG
(CHEMBL3903187)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cc3)-c3nnn[nH]3)c2)C(=O)N1C
Show InChI InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 830n/an/an/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay


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
Aurora kinase A


(Homo sapiens (Human))
BDBM50198044
PNG
(CHEMBL3903187)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cc3)-c3nnn[nH]3)c2)C(=O)N1C
Show InChI InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 25n/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)