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

E3L048249
Internal ID: BDB048249
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048249/BDB048249.sdf
Basic Properties
Compound ID
E3L048249
Internal ID
BDB048249
Molecular formula
C15H12N4O
Molecular weight
264.288000
Exact mass
264.101111
XLogP
2.5035
TPSA
66.4700
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 7800.00000000 nM
1 activity record(s) imported
InChIKey
GMENNASNKFXGHC-UHFFFAOYSA-N
SMILES
Cc1ccc2[nH]c(-n3c(=O)[nH]c4ccccc43)nc2c1
Aliases
BDBM50197973 (preferred) 3-(6-methyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-one (source_name) BDBM50197973 (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:BDBM50197973 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197973 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
PubChem CID134139678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2[nH]c(-n3c(=O)[nH]c4ccccc43)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048249/BDB048249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048249/BDB048249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048249/BDB048249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048249/BDB048249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048249/BDB048249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50197973 IC50 7800 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1