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BDBM50333666

E3L052939
Internal ID: BDB052939
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052939/BDB052939.sdf
Basic Properties
Compound ID
E3L052939
Internal ID
BDB052939
Molecular formula
C32H31N3O5
Molecular weight
537.616000
Exact mass
537.226371
XLogP
5.2497
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 5090.00000000 nM
1 activity record(s) imported
InChIKey
PRWDLQNWKPCVDV-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)Nc2ccc(C)cc2C)cc1
Aliases
BDBM50333666 (preferred) N-(1-(2,4-dimethylphenylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-2-(4-methoxybenzamido)benzamide (source_name) BDBM50333666 (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:BDBM50333666 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333666 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID3124004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)Nc2ccc(C)cc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052939/BDB052939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052939/BDB052939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052939/BDB052939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052939/BDB052939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052939/BDB052939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333666 IC50 5090 nM Low DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1