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BDBM50029458

E3L044641
Internal ID: BDB044641
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044641/BDB044641.sdf
Basic Properties
Compound ID
E3L044641
Internal ID
BDB044641
Molecular formula
C30H42N6O3
Molecular weight
534.705000
Exact mass
534.331839
XLogP
4.5426
TPSA
110.5800
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 796.00000000 nM
1 activity record(s) imported
InChIKey
WQESKUPYUMAETA-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(NC2=NC=NC3C=C(OCCCN4CCC(CO)CC4)C=CC23)cc1)NC1CCCCC1
Aliases
BDBM50029458 (preferred) 1-Cyclohexyl-3-[4-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-4a,8a-dihydroquinazolin-4-yl]amino]phenyl]urea (source_name) BDBM50029458 (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:BDBM50029458 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029458 Open - 10.1016/j.bmc.2014.09.029 PMID: 25270403
PubChem CID118717059 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(OCCCN4CCC(CO)CC4)C=CC23)cc1)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044641/BDB044641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044641/BDB044641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044641/BDB044641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044641/BDB044641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044641/BDB044641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50029458 IC50 796 nM Moderate DOI: 10.1016/j.bmc.2014.09.029
PMID: 25270403 		1