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BDBM50461790

E3L057106
Internal ID: BDB057106
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057106/BDB057106.sdf
Basic Properties
Compound ID
E3L057106
Internal ID
BDB057106
Molecular formula
C26H28N6O2
Molecular weight
456.550000
Exact mass
456.227374
XLogP
2.6693
TPSA
85.0500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 183.00000000 nM
1 activity record(s) imported
InChIKey
YECBARDDCVULIS-UHFFFAOYSA-N
SMILES
CN1CCC(NC(=O)c2ccc(Cn3nc(-c4cnn(C)c4)c4ccccc4c3=O)cc2)CC1
Aliases
BDBM50461790 (preferred) N-(1-methylpiperidin-4-yl)-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide (source_name) BDBM50461790 (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:BDBM50461790 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50461790 Open - 10.1016/j.bmc.2018.04.048 PMID: 29705376
PubChem CID145967934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(NC(=O)c2ccc(Cn3nc(-c4cnn(C)c4)c4ccccc4c3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057106/BDB057106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057106/BDB057106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057106/BDB057106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057106/BDB057106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057106/BDB057106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50461790 IC50 183 nM Moderate DOI: 10.1016/j.bmc.2018.04.048
PMID: 29705376 		1