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BDBM50324796

E3L052666
Internal ID: BDB052666
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052666/BDB052666.sdf
Basic Properties
Compound ID
E3L052666
Internal ID
BDB052666
Molecular formula
C24H20ClN3O3
Molecular weight
433.895000
Exact mass
433.119319
XLogP
5.8225
TPSA
77.1700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JJPXEFKUBDVJJP-UHFFFAOYSA-N
SMILES
O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
Aliases
BDBM50324796 (preferred) 3-[1-(4-Chlorobenzyl)-1h-indol-3-yl]-n-(4-nitrophenyl)propanamide (source_name) BDBM50324796 (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:BDBM50324796 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324796 Open - 10.1016/j.bmcl.2010.07.001 PMID: 20655209
PubChem CID46934144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052666/BDB052666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052666/BDB052666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052666/BDB052666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052666/BDB052666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052666/BDB052666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324796 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2010.07.001
PMID: 20655209 		1