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BDBM50197972

E3L048248
Internal ID: BDB048248
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048248/BDB048248.sdf
Basic Properties
Compound ID
E3L048248
Internal ID
BDB048248
Molecular formula
C16H13N5O2
Molecular weight
307.313000
Exact mass
307.106925
XLogP
1.5547
TPSA
95.5700
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
AJEIZTFPKQCPGI-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2[nH]c(=O)n(-c3nc4ccccc4[nH]3)c2c1
Aliases
BDBM50197972 (preferred) 3-(1H-benzimidazol-2-yl)-N-methyl-2-oxo-1H-benzimidazole-5-carboxamide (source_name) BDBM50197972 (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:BDBM50197972 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197972 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
PubChem CID134156859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=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/BDB048248/BDB048248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048248/BDB048248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048248/BDB048248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048248/BDB048248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048248/BDB048248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50197972 IC50 11000 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1