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BDBM50446436 CHEMBL3109952

SMILES: C(CN1CCOCC1)Oc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1

InChI Key: InChIKey=XSLQRBBJXSFSGV-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 = 50446436   
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 B


(Homo sapiens (Human))
BDBM50446436
PNG
(CHEMBL3109952)
Show SMILES C(CN1CCOCC1)Oc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1
Show InChI InChI=1S/C22H24N6O2/c1-3-19(30-10-7-28-5-8-29-9-6-28)4-2-18(1)26-22-12-21-16(13-23-22)11-20(27-21)17-14-24-25-15-17/h1-4,11-15,27H,5-10H2,(H,23,26)(H,24,25)
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PC sid
UniChem
Article
PubMed
n/an/a 4.50E+3n/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))
BDBM50446436
PNG
(CHEMBL3109952)
Show SMILES C(CN1CCOCC1)Oc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1
Show InChI InChI=1S/C22H24N6O2/c1-3-19(30-10-7-28-5-8-29-9-6-28)4-2-18(1)26-22-12-21-16(13-23-22)11-20(27-21)17-14-24-25-15-17/h1-4,11-15,27H,5-10H2,(H,23,26)(H,24,25)
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 63n/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))
BDBM50446436
PNG
(CHEMBL3109952)
Show SMILES C(CN1CCOCC1)Oc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1
Show InChI InChI=1S/C22H24N6O2/c1-3-19(30-10-7-28-5-8-29-9-6-28)4-2-18(1)26-22-12-21-16(13-23-22)11-20(27-21)17-14-24-25-15-17/h1-4,11-15,27H,5-10H2,(H,23,26)(H,24,25)
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PubMed
n/an/a 230n/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
Aurora kinase A


(Homo sapiens (Human))
BDBM50446436
PNG
(CHEMBL3109952)
Show SMILES C(CN1CCOCC1)Oc1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1
Show InChI InChI=1S/C22H24N6O2/c1-3-19(30-10-7-28-5-8-29-9-6-28)4-2-18(1)26-22-12-21-16(13-23-22)11-20(27-21)17-14-24-25-15-17/h1-4,11-15,27H,5-10H2,(H,23,26)(H,24,25)
PDB
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NCI pathway
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PC cid
PC sid
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Article
PubMed
n/an/a 8.10E+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