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BDBM50434619

E3L056022
Internal ID: BDB056022
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056022/BDB056022.sdf
Basic Properties
Compound ID
E3L056022
Internal ID
BDB056022
Molecular formula
C30H33N7O2
Molecular weight
523.641000
Exact mass
523.269573
XLogP
4.3981
TPSA
105.3900
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
RPUVCLOEZQLZPD-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5ccccc5)cc4)n[nH]3)cc2)CC1
Aliases
BDBM50434619 (preferred) 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide (source_name) BDBM50434619 (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:BDBM50434619 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434619 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID71659100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5ccccc5)cc4)n[nH]3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056022/BDB056022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056022/BDB056022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056022/BDB056022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056022/BDB056022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056022/BDB056022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434619 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1