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3-Oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

E3L050351
Internal ID: BDB050351
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050351/BDB050351.sdf
Basic Properties
Compound ID
E3L050351
Internal ID
BDB050351
Molecular formula
C9H7NO3
Molecular weight
177.159000
Exact mass
177.042593
XLogP
0.6282
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SONYZPKBPBFLSS-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc2c1C(=O)NC2
Aliases
BDBM50264659 (preferred) 3-Oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid (source_name) BDBM50264659 (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:BDBM50264659 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264659 Open - 10.1016/j.bmcl.2008.07.090 PMID: 18718756
PubChem CID44579994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc2c1C(=O)NC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050351/BDB050351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050351/BDB050351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050351/BDB050351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050351/BDB050351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050351/BDB050351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50264659 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2008.07.090
PMID: 18718756 		1