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BDBM50434621

E3L056024
Internal ID: BDB056024
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056024/BDB056024.sdf
Basic Properties
Compound ID
E3L056024
Internal ID
BDB056024
Molecular formula
C31H38N8O3
Molecular weight
570.698000
Exact mass
570.306687
XLogP
5.3143
TPSA
131.4200
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 73.00000000 nM
1 activity record(s) imported
InChIKey
AEOFEGDYORZHFE-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
Aliases
BDBM50434621 (preferred) N-[3-(4-{[(5-Tert-Butyl-1,2-Oxazol-3-Yl)carbamoyl]amino}-3-Methylphenyl)-1h-Pyrazol-5-Yl]-4-[(4-Methylpiperazin-1-Yl)methyl]benzamide (source_name) BDBM50434621 (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:BDBM50434621 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434621 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID60198892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056024/BDB056024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056024/BDB056024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056024/BDB056024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056024/BDB056024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056024/BDB056024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434621 IC50 73 nM High DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1