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BDBM50586456

E3L061728
Internal ID: BDB061728
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061728/BDB061728.sdf
Basic Properties
Compound ID
E3L061728
Internal ID
BDB061728
Molecular formula
C22H20ClFN6O2S
Molecular weight
486.960000
Exact mass
486.104101
XLogP
5.5761
TPSA
101.0600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
ODOLWWHPGCZIES-UHFFFAOYSA-N
SMILES
CCOc1cc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c2cc1F
Aliases
BDBM50586456 (preferred) 1-(3-Chlorophenyl)-3-[5-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (source_name) BDBM50586456 (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:BDBM50586456 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586456 Open - 10.1016/j.ejmech.2021.113673 PMID: 34303872
PubChem CID166630285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c2cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061728/BDB061728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061728/BDB061728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061728/BDB061728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061728/BDB061728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061728/BDB061728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50586456 IC50 8.4 nM Very high DOI: 10.1016/j.ejmech.2021.113673
PMID: 34303872 		1