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BDBM50324252

E3L052630
Internal ID: BDB052630
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052630/BDB052630.sdf
Basic Properties
Compound ID
E3L052630
Internal ID
BDB052630
Molecular formula
C20H17N3O6
Molecular weight
395.371000
Exact mass
395.111735
XLogP
2.9518
TPSA
142.4000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 724.00000000 nM
1 activity record(s) imported
InChIKey
MDSCADZDKKHEHY-UHFFFAOYSA-N
SMILES
O=C(O)CCc1c(C=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)[nH]c2c1C(=O)CCC2
Aliases
BDBM50324252 (preferred) 3-[2-[(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (source_name) BDBM50324252 (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:BDBM50324252 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324252 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID68823596 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1c(C=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)[nH]c2c1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052630/BDB052630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052630/BDB052630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052630/BDB052630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052630/BDB052630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052630/BDB052630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324252 IC50 724 nM Moderate DOI: 10.1021/jm1001869
PMID: 20681538 		1