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BDBM50029454

E3L044637
Internal ID: BDB044637
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044637/BDB044637.sdf
Basic Properties
Compound ID
E3L044637
Internal ID
BDB044637
Molecular formula
C28H38N6O2
Molecular weight
490.652000
Exact mass
490.305624
XLogP
4.9341
TPSA
90.3500
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 115.00000000 nM
1 activity record(s) imported
InChIKey
ICYNJWIBQVTAKQ-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(NC2=NC=NC3C=C(OCCCN4CCCC4)C=CC23)cc1)NC1CCCCC1
Aliases
BDBM50029454 (preferred) 1-Cyclohexyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)-4a,8a-dihydroquinazolin-4-yl]amino]phenyl]urea (source_name) BDBM50029454 (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:BDBM50029454 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029454 Open - 10.1016/j.bmc.2014.09.029 PMID: 25270403
PubChem CID118717054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(NC2=NC=NC3C=C(OCCCN4CCCC4)C=CC23)cc1)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044637/BDB044637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044637/BDB044637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044637/BDB044637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044637/BDB044637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044637/BDB044637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50029454 IC50 115 nM Moderate DOI: 10.1016/j.bmc.2014.09.029
PMID: 25270403 		1