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BDBM116585

E3L004789
Internal ID: BDB004789
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004789/BDB004789.sdf
Basic Properties
Compound ID
E3L004789
Internal ID
BDB004789
Molecular formula
C21H24FN5O2
Molecular weight
397.454000
Exact mass
397.191403
XLogP
2.9813
TPSA
93.3700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
GWUYLDMVDQHMJN-UHFFFAOYSA-N
SMILES
CCOc1cc(C(N)=O)c2ncnc(NC(CN(C)C)c3cccc(F)c3)c2c1
Aliases
BDBM116585 (preferred) 4-[2-Dimethylamino-1-(3-fluoro-phenyl)-ethylamino]-6-ethoxy-quinazoline-8-carboxylic acid amide (source_name) BDBM116585 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM116585 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116585 Open - 10.7270/Q21G0JZX
PubChem CID46869253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(N)=O)c2ncnc(NC(CN(C)C)c3cccc(F)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004789/BDB004789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004789/BDB004789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004789/BDB004789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004789/BDB004789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004789/BDB004789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116585 IC50 98 nM High DOI: 10.7270/Q21G0JZX 1