< Back to small molecule database

BDBM50513905

E3L058619
Internal ID: BDB058619
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058619/BDB058619.sdf
Basic Properties
Compound ID
E3L058619
Internal ID
BDB058619
Molecular formula
C21H28N6O3
Molecular weight
412.494000
Exact mass
412.222289
XLogP
2.4635
TPSA
97.3000
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
HWBBVGKLCBLJGG-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(OCCN4CCOCC4)ccc23)n[nH]1
Aliases
BDBM50513905 (preferred) 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethoxy)-2-propan-2-ylphthalazin-1-one (source_name) BDBM50513905 (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:BDBM50513905 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513905 Open - 10.1016/j.bmc.2019.07.050 PMID: 31401008
PubChem CID11668744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(OCCN4CCOCC4)ccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058619/BDB058619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058619/BDB058619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058619/BDB058619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058619/BDB058619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058619/BDB058619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50513905 IC50 420 nM Moderate DOI: 10.1016/j.bmc.2019.07.050
PMID: 31401008 		1