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BDBM50461788

E3L057104
Internal ID: BDB057104
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057104/BDB057104.sdf
Basic Properties
Compound ID
E3L057104
Internal ID
BDB057104
Molecular formula
C29H34N6O3
Molecular weight
514.630000
Exact mass
514.269239
XLogP
3.9859
TPSA
105.2800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 168.00000000 nM
1 activity record(s) imported
InChIKey
DVLIQRGISIJWEA-UHFFFAOYSA-N
SMILES
Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)cc3)c(=O)c3ccccc23)cn1
Aliases
BDBM50461788 (preferred) N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide (source_name) BDBM50461788 (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:BDBM50461788 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50461788 Open - 10.1016/j.bmc.2018.04.048 PMID: 29705376
PubChem CID172033524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)cc3)c(=O)c3ccccc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057104/BDB057104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057104/BDB057104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057104/BDB057104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057104/BDB057104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057104/BDB057104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50461788 IC50 168 nM Moderate DOI: 10.1016/j.bmc.2018.04.048
PMID: 29705376 		1