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Aurora A inhibitor 2

E3L060703
Internal ID: BDB060703
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060703/BDB060703.sdf
Basic Properties
Compound ID
E3L060703
Internal ID
BDB060703
Molecular formula
C24H26N6O3
Molecular weight
446.511000
Exact mass
446.206639
XLogP
2.6205
TPSA
105.1400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
WKBADCPZJIWSRC-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1nc2ccc(-c3ccc4ncn(CCN5CCOCC5)c(=O)c4c3)cc2[nH]1
Aliases
BDBM50564151 (preferred) Aurora A inhibitor 2 (source_name) BDBM50564151 (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:BDBM50564151 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50564151 Open - 10.1016/j.ejmech.2020.112108 PMID: 32058239
PubChem CID153521671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1nc2ccc(-c3ccc4ncn(CCN5CCOCC5)c(=O)c4c3)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060703/BDB060703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060703/BDB060703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060703/BDB060703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060703/BDB060703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060703/BDB060703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50564151 IC50 22 nM High DOI: 10.1016/j.ejmech.2020.112108
PMID: 32058239 		1