new BindingDB logo
myBDB logout

BDBM50446439 CHEMBL3109932

SMILES: COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1OC

InChI Key: InChIKey=UIEXDKQSWATHMD-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50446439   
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))
BDBM50446439
PNG
(CHEMBL3109932)
Show SMILES COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1OC
Show InChI InChI=1S/C18H17N5O2/c1-24-16-4-3-13(6-17(16)25-2)22-18-7-15-11(8-19-18)5-14(23-15)12-9-20-21-10-12/h3-10,23H,1-2H3,(H,19,22)(H,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50446439
PNG
(CHEMBL3109932)
Show SMILES COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1OC
Show InChI InChI=1S/C18H17N5O2/c1-24-16-4-3-13(6-17(16)25-2)22-18-7-15-11(8-19-18)5-14(23-15)12-9-20-21-10-12/h3-10,23H,1-2H3,(H,19,22)(H,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 43n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446439
PNG
(CHEMBL3109932)
Show SMILES COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1OC
Show InChI InChI=1S/C18H17N5O2/c1-24-16-4-3-13(6-17(16)25-2)22-18-7-15-11(8-19-18)5-14(23-15)12-9-20-21-10-12/h3-10,23H,1-2H3,(H,19,22)(H,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)