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BDBM50586472

E3L061744
Internal ID: BDB061744
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061744/BDB061744.sdf
Basic Properties
Compound ID
E3L061744
Internal ID
BDB061744
Molecular formula
C26H22ClF4N5O2
Molecular weight
547.940000
Exact mass
547.139816
XLogP
7.1384
TPSA
88.1700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 349.00000000 nM
1 activity record(s) imported
InChIKey
GJCBHWYCVRSEFM-UHFFFAOYSA-N
SMILES
CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1F
Aliases
BDBM50586472 (preferred) 1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea (source_name) BDBM50586472 (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:BDBM50586472 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586472 Open - 10.1016/j.ejmech.2021.113673 PMID: 34303872
PubChem CID166632052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061744/BDB061744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061744/BDB061744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061744/BDB061744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061744/BDB061744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061744/BDB061744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50586472 IC50 349 nM Moderate DOI: 10.1016/j.ejmech.2021.113673
PMID: 34303872 		1