< Back to small molecule database

BDBM50252730

E3L049946
Internal ID: BDB049946
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049946/BDB049946.sdf
Basic Properties
Compound ID
E3L049946
Internal ID
BDB049946
Molecular formula
C25H28BrN5O3
Molecular weight
526.435000
Exact mass
525.137552
XLogP
3.2227
TPSA
78.4300
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 330.00000000 nM
2 activity record(s) imported
InChIKey
HUDVRTTVWXVPMO-HLDOLBPXSA-N
SMILES
COCCN1CCN(CCO/N=C2/C(=C3/C(=O)Nc4cc(Br)ccc43)Nc3ccccc32)CC1
Aliases
BDBM50252730 (preferred) BDBM50252730 (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:BDBM50252730 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50252730 Open - 10.1021/acs.jnatprod.6b00285 PMID: 27726390
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(CCO/N=C2/C(=C3/C(=O)Nc4cc(Br)ccc43)Nc3ccccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049946/BDB049946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049946/BDB049946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049946/BDB049946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049946/BDB049946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049946/BDB049946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50252730 IC50 >10000 nM Low DOI: 10.1021/acs.jnatprod.6b00285
PMID: 27726390 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50252730 IC50 330 nM Moderate DOI: 10.1021/acs.jnatprod.6b00285
PMID: 27726390 		1