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BDBM50446466 CHEMBL3109960

SMILES: COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn(C)nc2C(F)(F)F)c(OC)c1

InChI Key: InChIKey=YXZKAOHYFKVRAT-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 50446466   
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))
BDBM50446466
PNG
(CHEMBL3109960)
Show SMILES COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn(C)nc2C(F)(F)F)c(OC)c1
Show InChI InChI=1S/C20H18F3N5O2/c1-28-10-13(19(27-28)20(21,22)23)16-6-11-9-24-18(8-15(11)25-16)26-14-5-4-12(29-2)7-17(14)30-3/h4-10,25H,1-3H3,(H,24,26)
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/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
Aurora kinase B


(Homo sapiens (Human))
BDBM50446466
PNG
(CHEMBL3109960)
Show SMILES COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn(C)nc2C(F)(F)F)c(OC)c1
Show InChI InChI=1S/C20H18F3N5O2/c1-28-10-13(19(27-28)20(21,22)23)16-6-11-9-24-18(8-15(11)25-16)26-14-5-4-12(29-2)7-17(14)30-3/h4-10,25H,1-3H3,(H,24,26)
PDB

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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length Aurora B (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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446466
PNG
(CHEMBL3109960)
Show SMILES COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn(C)nc2C(F)(F)F)c(OC)c1
Show InChI InChI=1S/C20H18F3N5O2/c1-28-10-13(19(27-28)20(21,22)23)16-6-11-9-24-18(8-15(11)25-16)26-14-5-4-12(29-2)7-17(14)30-3/h4-10,25H,1-3H3,(H,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 990n/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
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50446466
PNG
(CHEMBL3109960)
Show SMILES COc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn(C)nc2C(F)(F)F)c(OC)c1
Show InChI InChI=1S/C20H18F3N5O2/c1-28-10-13(19(27-28)20(21,22)23)16-6-11-9-24-18(8-15(11)25-16)26-14-5-4-12(29-2)7-17(14)30-3/h4-10,25H,1-3H3,(H,24,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/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