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BDBM50586471

E3L061743
Internal ID: BDB061743
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061743/BDB061743.sdf
Basic Properties
Compound ID
E3L061743
Internal ID
BDB061743
Molecular formula
C25H22ClF2N5O2
Molecular weight
497.933000
Exact mass
497.143009
XLogP
6.2587
TPSA
88.1700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
USDUGMLVLKUSBZ-UHFFFAOYSA-N
SMILES
CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1F
Aliases
BDBM50586471 (preferred) 1-(3-Chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea (source_name) BDBM50586471 (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:BDBM50586471 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586471 Open - 10.1016/j.ejmech.2021.113673 PMID: 34303872
PubChem CID166634091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061743/BDB061743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061743/BDB061743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061743/BDB061743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061743/BDB061743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061743/BDB061743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50586471 IC50 44 nM High DOI: 10.1016/j.ejmech.2021.113673
PMID: 34303872 		1