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BDBM50446449 CHEMBL3109948

SMILES: Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncnc3)cc2n1C(=O)OC(C)(C)C

InChI Key: InChIKey=SRPAEINPWYARFL-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 = 50446449   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446449
PNG
(CHEMBL3109948)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncnc3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H24ClN7O2/c1-26(2,3)36-25(35)34-22(19-13-31-33(4)14-19)8-17-12-30-24(9-23(17)34)32-21-6-5-16(7-20(21)27)18-10-28-15-29-11-18/h5-15H,1-4H3,(H,30,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132


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))
BDBM50446449
PNG
(CHEMBL3109948)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncnc3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H24ClN7O2/c1-26(2,3)36-25(35)34-22(19-13-31-33(4)14-19)8-17-12-30-24(9-23(17)34)32-21-6-5-16(7-20(21)27)18-10-28-15-29-11-18/h5-15H,1-4H3,(H,30,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446449
PNG
(CHEMBL3109948)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncnc3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H24ClN7O2/c1-26(2,3)36-25(35)34-22(19-13-31-33(4)14-19)8-17-12-30-24(9-23(17)34)32-21-6-5-16(7-20(21)27)18-10-28-15-29-11-18/h5-15H,1-4H3,(H,30,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 21n/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))
BDBM50446449
PNG
(CHEMBL3109948)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncnc3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H24ClN7O2/c1-26(2,3)36-25(35)34-22(19-13-31-33(4)14-19)8-17-12-30-24(9-23(17)34)32-21-6-5-16(7-20(21)27)18-10-28-15-29-11-18/h5-15H,1-4H3,(H,30,32)
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>5.00E+4n/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