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BDBM12405 CHEMBL381724::N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide::quinazoline deriv. 3

SMILES: COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1

InChI Key: InChIKey=LYDTZBUSUCDSRL-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to 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 4 hits for monomerid = 12405   
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))
BDBM12405
PNG
(CHEMBL381724 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
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n/an/a 3n/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora A purified from Sf9 cells, was incubated at room temperature with substrate, and test compounds in the...


Bioorg Med Chem Lett 16: 1320-23 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.053
BindingDB Entry DOI: 10.7270/Q2WH2N7M
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12405
PNG
(CHEMBL381724 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
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n/an/a 3n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM12405
PNG
(CHEMBL381724 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
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PubMed
n/an/a 1n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora B kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12405
PNG
(CHEMBL381724 | N-[5-({6-methoxy-7-[3-(morpholin-4-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
BindingDB Entry DOI: 10.7270/Q2QZ29KW
More data for this
Ligand-Target Pair