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BDBM50370446

E3L054288
Internal ID: BDB054288
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054288/BDB054288.sdf
Basic Properties
Compound ID
E3L054288
Internal ID
BDB054288
Molecular formula
C29H26ClN5O2
Molecular weight
512.013000
Exact mass
511.177503
XLogP
7.4042
TPSA
92.0800
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 66.00000000 nM
1 activity record(s) imported
InChIKey
ODXLGPSRHTWRAQ-UHFFFAOYSA-N
SMILES
CCc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
Aliases
BDBM50370446 (preferred) 1-[4-[2-[(5-Chloro-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(3-ethylphenyl)urea (source_name) BDBM50370446 (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:BDBM50370446 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50370446 Open - 10.1016/j.ejmech.2018.03.064 PMID: 29656197
PubChem CID145950577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054288/BDB054288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054288/BDB054288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054288/BDB054288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054288/BDB054288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054288/BDB054288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50370446 IC50 66 nM High DOI: 10.1016/j.ejmech.2018.03.064
PMID: 29656197 		1