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BDBM50324261

E3L052639
Internal ID: BDB052639
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052639/BDB052639.sdf
Basic Properties
Compound ID
E3L052639
Internal ID
BDB052639
Molecular formula
C20H19N3O6S
Molecular weight
429.454000
Exact mass
429.099456
XLogP
1.6910
TPSA
159.4200
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
DNVVPLUBJALZTC-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
Aliases
BDBM50324261 (preferred) 3-[4-oxo-2-[(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (source_name) BDBM50324261 (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:BDBM50324261 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324261 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID68794468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052639/BDB052639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052639/BDB052639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052639/BDB052639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052639/BDB052639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052639/BDB052639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324261 IC50 61 nM High DOI: 10.1021/jm1001869
PMID: 20681538 		1