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BDBM50029422

E3L044625
Internal ID: BDB044625
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044625/BDB044625.sdf
Basic Properties
Compound ID
E3L044625
Internal ID
BDB044625
Molecular formula
C31H36N6O2
Molecular weight
524.669000
Exact mass
524.289974
XLogP
6.3384
TPSA
91.4100
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
RYSYVUSXNRKLCL-UHFFFAOYSA-N
SMILES
CC1CCCCN1CCCOc1ccc2c(Nc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1
Aliases
BDBM50029422 (preferred) 1-Benzyl-3-[4-[[7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]urea (source_name) BDBM50029422 (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:BDBM50029422 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029422 Open - 10.1016/j.bmc.2014.09.029 PMID: 25270403
PubChem CID118716988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCCN1CCCOc1ccc2c(Nc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044625/BDB044625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044625/BDB044625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044625/BDB044625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044625/BDB044625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044625/BDB044625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50029422 IC50 61 nM High DOI: 10.1016/j.bmc.2014.09.029
PMID: 25270403 		1