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BDBM116428

E3L004641
Internal ID: BDB004641
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004641/BDB004641.sdf
Basic Properties
Compound ID
E3L004641
Internal ID
BDB004641
Molecular formula
C23H26F3N5O3
Molecular weight
477.487000
Exact mass
477.198774
XLogP
3.0526
TPSA
113.6000
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
RJFSYEBDEDYXHJ-UHFFFAOYSA-N
SMILES
CN(CCO)CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
Aliases
BDBM116428 (preferred) 6-[3-[2-Hydroxyethyl(methyl)amino]propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116428 (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:BDBM116428 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116428 Open - 10.7270/Q21G0JZX
PubChem CID66763578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCO)CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004641/BDB004641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004641/BDB004641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004641/BDB004641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004641/BDB004641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004641/BDB004641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116428 IC50 1100 nM Low DOI: 10.7270/Q21G0JZX 1