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BDBM50324271

E3L052649
Internal ID: BDB052649
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052649/BDB052649.sdf
Basic Properties
Compound ID
E3L052649
Internal ID
BDB052649
Molecular formula
C28H27N3O6S
Molecular weight
533.606000
Exact mass
533.162057
XLogP
4.3229
TPSA
134.4300
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
BBTDOQATPTVBOJ-UHFFFAOYSA-N
SMILES
CCOC(=O)CCc1c(C=C2C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
Aliases
BDBM50324271 (preferred) ethyl 3-[2-[[5-(benzenesulfonamido)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (source_name) BDBM50324271 (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:BDBM50324271 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324271 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID68794463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCc1c(C=C2C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052649/BDB052649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052649/BDB052649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052649/BDB052649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052649/BDB052649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052649/BDB052649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324271 IC50 84 nM High DOI: 10.1021/jm1001869
PMID: 20681538 		1