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BDBM50586473

E3L061745
Internal ID: BDB061745
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061745/BDB061745.sdf
Basic Properties
Compound ID
E3L061745
Internal ID
BDB061745
Molecular formula
C26H25ClFN5O3
Molecular weight
509.969000
Exact mass
509.162996
XLogP
6.1282
TPSA
97.4000
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 352.00000000 nM
1 activity record(s) imported
InChIKey
PBBRUKZHVDWECM-UHFFFAOYSA-N
SMILES
CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(Cl)ccc4OC)cc3)c2cc1F
Aliases
BDBM50586473 (preferred) 1-(5-Chloro-2-methoxyphenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea (source_name) BDBM50586473 (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:BDBM50586473 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586473 Open - 10.1016/j.ejmech.2021.113673 PMID: 34303872
PubChem CID166628976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(Cl)ccc4OC)cc3)c2cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061745/BDB061745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061745/BDB061745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061745/BDB061745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061745/BDB061745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061745/BDB061745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50586473 IC50 352 nM Moderate DOI: 10.1016/j.ejmech.2021.113673
PMID: 34303872 		1