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BDBM50029455

E3L044638
Internal ID: BDB044638
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044638/BDB044638.sdf
Basic Properties
Compound ID
E3L044638
Internal ID
BDB044638
Molecular formula
C28H40N6O2
Molecular weight
492.668000
Exact mass
492.321275
XLogP
5.1801
TPSA
90.3500
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 123.00000000 nM
1 activity record(s) imported
InChIKey
XEZNBKVBTAWBBR-UHFFFAOYSA-N
SMILES
CCN(CC)CCCOC1=CC2N=CN=C(Nc3ccc(NC(=O)NC4CCCCC4)cc3)C2C=C1
Aliases
BDBM50029455 (preferred) 1-Cyclohexyl-3-[4-[[7-[3-(diethylamino)propoxy]-4a,8a-dihydroquinazolin-4-yl]amino]phenyl]urea (source_name) BDBM50029455 (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:BDBM50029455 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029455 Open - 10.1016/j.bmc.2014.09.029 PMID: 25270403
PubChem CID118717055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCOC1=CC2N=CN=C(Nc3ccc(NC(=O)NC4CCCCC4)cc3)C2C=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044638/BDB044638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044638/BDB044638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044638/BDB044638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044638/BDB044638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044638/BDB044638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50029455 IC50 123 nM Moderate DOI: 10.1016/j.bmc.2014.09.029
PMID: 25270403 		1