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BDBM50218900

E3L048841
Internal ID: BDB048841
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048841/BDB048841.sdf
Basic Properties
Compound ID
E3L048841
Internal ID
BDB048841
Molecular formula
C18H12FN3O3
Molecular weight
337.310000
Exact mass
337.086269
XLogP
2.8818
TPSA
79.7900
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
LUYOXALQAMSHJK-UHFFFAOYSA-N
SMILES
CC(=O)ON=C1C(=C2C(=O)Nc3c(F)cccc32)Nc2ccccc21
Aliases
BDBM50218900 (preferred) BDBM50218900 (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:BDBM50218900 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50218900 Open - 10.1021/jm070077z PMID: 17665890
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)ON=C1C(=C2C(=O)Nc3c(F)cccc32)Nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048841/BDB048841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048841/BDB048841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048841/BDB048841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048841/BDB048841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048841/BDB048841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50218900 IC50 20000 nM Low DOI: 10.1021/jm070077z
PMID: 17665890 		1