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3-(6-bromo-1H-benzimidazol-2-yl)-1H-benzimidazol-2-one

E3L048284
Internal ID: BDB048284
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048284/BDB048284.sdf
Basic Properties
Compound ID
E3L048284
Internal ID
BDB048284
Molecular formula
C14H9BrN4O
Molecular weight
329.157000
Exact mass
327.995973
XLogP
2.9576
TPSA
66.4700
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 9000.00000000 nM
1 activity record(s) imported
InChIKey
DEJJUUUAHOOLER-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccccc2n1-c1nc2cc(Br)ccc2[nH]1
Aliases
BDBM50198155 (preferred) 3-(6-bromo-1H-benzimidazol-2-yl)-1H-benzimidazol-2-one (source_name) BDBM50198155 (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:BDBM50198155 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198155 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
PubChem CID134135366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccccc2n1-c1nc2cc(Br)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048284/BDB048284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048284/BDB048284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048284/BDB048284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048284/BDB048284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048284/BDB048284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198155 IC50 9000 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1