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BDBM50324281

E3L052659
Internal ID: BDB052659
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052659/BDB052659.sdf
Basic Properties
Compound ID
E3L052659
Internal ID
BDB052659
Molecular formula
C22H22N2O4
Molecular weight
378.428000
Exact mass
378.157957
XLogP
3.5221
TPSA
88.2600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1780.00000000 nM
1 activity record(s) imported
InChIKey
UNIXJJWURDPXLK-UHFFFAOYSA-N
SMILES
CCOC(=O)CCc1c(C=C2C(=O)Nc3ccccc32)[nH]c2c1C(=O)CCC2
Aliases
BDBM50324281 (preferred) ethyl 3-[4-oxo-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate (source_name) BDBM50324281 (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:BDBM50324281 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324281 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID68793099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCc1c(C=C2C(=O)Nc3ccccc32)[nH]c2c1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052659/BDB052659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052659/BDB052659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052659/BDB052659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052659/BDB052659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052659/BDB052659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324281 IC50 1780 nM Low DOI: 10.1021/jm1001869
PMID: 20681538 		1