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Methyl 3-oxoisoindoline-4-carboxylate

E3L050350
Internal ID: BDB050350
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050350/BDB050350.sdf
Basic Properties
Compound ID
E3L050350
Internal ID
BDB050350
Molecular formula
C10H9NO3
Molecular weight
191.186000
Exact mass
191.058243
XLogP
0.7166
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XWWXOIXNLPEQDH-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc2c1C(=O)NC2
Aliases
BDBM50264658 (preferred) Methyl 3-oxoisoindoline-4-carboxylate (source_name) BDBM50264658 (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:BDBM50264658 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264658 Open - 10.1016/j.bmcl.2008.07.090 PMID: 18718756
PubChem CID44579993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc2c1C(=O)NC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050350/BDB050350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050350/BDB050350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050350/BDB050350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050350/BDB050350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050350/BDB050350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50264658 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2008.07.090
PMID: 18718756 		1