< Back to small molecule database

BDBM50029457

E3L044640
Internal ID: BDB044640
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044640/BDB044640.sdf
Basic Properties
Compound ID
E3L044640
Internal ID
BDB044640
Molecular formula
C30H43N7O3
Molecular weight
549.720000
Exact mass
549.342738
XLogP
3.4482
TPSA
113.8200
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 436.00000000 nM
1 activity record(s) imported
InChIKey
CQPHVBRWENFOLH-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(NC2=NC=NC3C=C(OCCCN4CCN(CCO)CC4)C=CC23)cc1)NC1CCCCC1
Aliases
BDBM50029457 (preferred) 1-Cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-4a,8a-dihydroquinazolin-4-yl]amino]phenyl]urea (source_name) BDBM50029457 (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:BDBM50029457 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029457 Open - 10.1016/j.bmc.2014.09.029 PMID: 25270403
PubChem CID118717058 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(OCCCN4CCN(CCO)CC4)C=CC23)cc1)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044640/BDB044640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044640/BDB044640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044640/BDB044640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044640/BDB044640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044640/BDB044640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50029457 IC50 436 nM Moderate DOI: 10.1016/j.bmc.2014.09.029
PMID: 25270403 		1