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BDBM50517700

E3L058833
Internal ID: BDB058833
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058833/BDB058833.sdf
Basic Properties
Compound ID
E3L058833
Internal ID
BDB058833
Molecular formula
C24H30FN7O3
Molecular weight
483.548000
Exact mass
483.239416
XLogP
4.5399
TPSA
128.4400
HBA / HBD
9 / 4
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
YEVNPJOHBLEPGC-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)cc3)ncc2F)no1
Aliases
BDBM50517700 (preferred) 4-[[5-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide (source_name) BDBM50517700 (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:BDBM50517700 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517700 Open - 10.1016/j.bmcl.2019.01.034 PMID: 30728112
PubChem CID172039928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)cc3)ncc2F)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058833/BDB058833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058833/BDB058833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058833/BDB058833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058833/BDB058833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058833/BDB058833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50517700 IC50 20 nM High DOI: 10.1016/j.bmcl.2019.01.034
PMID: 30728112 		1