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BDBM50029432

E3L044629
Internal ID: BDB044629
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044629/BDB044629.sdf
Basic Properties
Compound ID
E3L044629
Internal ID
BDB044629
Molecular formula
C29H36N6O3
Molecular weight
516.646000
Exact mass
516.284889
XLogP
4.0200
TPSA
110.5800
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 468.00000000 nM
1 activity record(s) imported
InChIKey
UFPQGXCKSQUHHI-UHFFFAOYSA-N
SMILES
CCN(CCO)CCCOC1=CC2N=CN=C(Nc3ccc(NC(=O)NCc4ccccc4)cc3)C2C=C1
Aliases
BDBM50029432 (preferred) 1-Benzyl-3-[4-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4a,8a-dihydroquinazolin-4-yl]amino]phenyl]urea (source_name) BDBM50029432 (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:BDBM50029432 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029432 Open - 10.1016/j.bmc.2014.09.029 PMID: 25270403
PubChem CID118716992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCO)CCCOC1=CC2N=CN=C(Nc3ccc(NC(=O)NCc4ccccc4)cc3)C2C=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044629/BDB044629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044629/BDB044629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044629/BDB044629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044629/BDB044629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044629/BDB044629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50029432 IC50 468 nM Moderate DOI: 10.1016/j.bmc.2014.09.029
PMID: 25270403 		1