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BDBM116423

E3L004637
Internal ID: BDB004637
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004637/BDB004637.sdf
Basic Properties
Compound ID
E3L004637
Internal ID
BDB004637
Molecular formula
C21H22F3N5O2
Molecular weight
433.434000
Exact mass
433.172560
XLogP
3.3000
TPSA
93.3700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
FHMVSLXNLGUZHH-UHFFFAOYSA-N
SMILES
CN(C)CCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
Aliases
BDBM116423 (preferred) 6-[2-(Dimethylamino)ethoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116423 (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:BDBM116423 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116423 Open - 10.7270/Q21G0JZX
PubChem CID66763143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCOc1cc(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/BDB004637/BDB004637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004637/BDB004637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004637/BDB004637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004637/BDB004637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004637/BDB004637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116423 IC50 10000 nM Low DOI: 10.7270/Q21G0JZX 1