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BDBM50198050

E3L048261
Internal ID: BDB048261
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048261/BDB048261.sdf
Basic Properties
Compound ID
E3L048261
Internal ID
BDB048261
Molecular formula
C15H10N4O3
Molecular weight
294.270000
Exact mass
294.075290
XLogP
1.8933
TPSA
103.7700
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
RWISMQRIOIBWRA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2[nH]c(=O)n(-c3nc4ccccc4[nH]3)c2c1
Aliases
BDBM50198050 (preferred) 3-(1H-benzimidazol-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid (source_name) BDBM50198050 (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:BDBM50198050 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198050 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
PubChem CID134140009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2[nH]c(=O)n(-c3nc4ccccc4[nH]3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048261/BDB048261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048261/BDB048261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048261/BDB048261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048261/BDB048261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048261/BDB048261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198050 IC50 3500 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1