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BDBM50565411

E3L060706
Internal ID: BDB060706
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060706/BDB060706.sdf
Basic Properties
Compound ID
E3L060706
Internal ID
BDB060706
Molecular formula
C25H20FN7O
Molecular weight
453.481000
Exact mass
453.171336
XLogP
5.5570
TPSA
96.7600
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
CGDYRZUPKPBLND-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1
Aliases
BDBM50565411 (preferred) 1-(3-Fluorophenyl)-3-(3-((7-(1-methyl-1H-pyrazol-4-yl)quinazolin-4-yl)amino)phenyl)urea (source_name) BDBM50565411 (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:BDBM50565411 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50565411 Open - 10.1016/j.ejmech.2020.112589 PMID: 32717530
PubChem CID154573766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060706/BDB060706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060706/BDB060706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060706/BDB060706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060706/BDB060706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060706/BDB060706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50565411 IC50 19 nM High DOI: 10.1016/j.ejmech.2020.112589
PMID: 32717530 		1