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BDBM50446455 CHEMBL3109958

SMILES: COc1ccccc1Nc1cc2[nH]c(cc2cn1)-c1cnn(CC(F)(F)F)c1

InChI Key: InChIKey=XVXDUWJDAATNHT-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 = 50446455   
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
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM50446455
PNG
(CHEMBL3109958)
Show SMILES COc1ccccc1Nc1cc2[nH]c(cc2cn1)-c1cnn(CC(F)(F)F)c1
Show InChI InChI=1S/C19H16F3N5O/c1-28-17-5-3-2-4-14(17)26-18-7-16-12(8-23-18)6-15(25-16)13-9-24-27(10-13)11-19(20,21)22/h2-10,25H,11H2,1H3,(H,23,26)
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MMDB

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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)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50446455
PNG
(CHEMBL3109958)
Show SMILES COc1ccccc1Nc1cc2[nH]c(cc2cn1)-c1cnn(CC(F)(F)F)c1
Show InChI InChI=1S/C19H16F3N5O/c1-28-17-5-3-2-4-14(17)26-18-7-16-12(8-23-18)6-15(25-16)13-9-24-27(10-13)11-19(20,21)22/h2-10,25H,11H2,1H3,(H,23,26)
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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)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446455
PNG
(CHEMBL3109958)
Show SMILES COc1ccccc1Nc1cc2[nH]c(cc2cn1)-c1cnn(CC(F)(F)F)c1
Show InChI InChI=1S/C19H16F3N5O/c1-28-17-5-3-2-4-14(17)26-18-7-16-12(8-23-18)6-15(25-16)13-9-24-27(10-13)11-19(20,21)22/h2-10,25H,11H2,1H3,(H,23,26)
PDB
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KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 79n/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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50446455
PNG
(CHEMBL3109958)
Show SMILES COc1ccccc1Nc1cc2[nH]c(cc2cn1)-c1cnn(CC(F)(F)F)c1
Show InChI InChI=1S/C19H16F3N5O/c1-28-17-5-3-2-4-14(17)26-18-7-16-12(8-23-18)6-15(25-16)13-9-24-27(10-13)11-19(20,21)22/h2-10,25H,11H2,1H3,(H,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

Similars

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)

More data for this
Ligand-Target Pair