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7-(5-methoxy-1H-benzo[d]imidazol-2-yl)isoindolin-1-one

E3L050348
Internal ID: BDB050348
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050348/BDB050348.sdf
Basic Properties
Compound ID
E3L050348
Internal ID
BDB050348
Molecular formula
C16H13N3O2
Molecular weight
279.299000
Exact mass
279.100777
XLogP
2.4819
TPSA
67.0100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 205.00000000 nM
1 activity record(s) imported
InChIKey
NWJXSQTVATYZMG-UHFFFAOYSA-N
SMILES
COc1ccc2nc(-c3cccc4c3C(=O)NC4)[nH]c2c1
Aliases
BDBM50264614 (preferred) 7-(5-methoxy-1H-benzo[d]imidazol-2-yl)isoindolin-1-one (source_name) BDBM50264614 (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:BDBM50264614 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264614 Open - 10.1016/j.bmcl.2008.07.090 PMID: 18718756
PubChem CID16666858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc(-c3cccc4c3C(=O)NC4)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050348/BDB050348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050348/BDB050348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050348/BDB050348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050348/BDB050348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050348/BDB050348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50264614 IC50 205 nM Moderate DOI: 10.1016/j.bmcl.2008.07.090
PMID: 18718756 		1