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BDBM50330563

E3L052913
Internal ID: BDB052913
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052913/BDB052913.sdf
Basic Properties
Compound ID
E3L052913
Internal ID
BDB052913
Molecular formula
C22H17N5O4
Molecular weight
415.409000
Exact mass
415.128054
XLogP
4.4878
TPSA
115.5600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
PPOWHZRYXUCWMA-UHFFFAOYSA-N
SMILES
CC1=Nc2nc3ccccc3n2C(c2ccco2)C1C(=O)Nc1ccc([N+](=O)[O-])cc1
Aliases
BDBM50330563 (preferred) N-(4-Nitrobenzyl)-4-furan-2-methyl-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxamide (source_name) BDBM50330563 (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:BDBM50330563 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330563 Open - 10.1016/j.bmc.2010.09.020 PMID: 20934346
PubChem CID91933598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=Nc2nc3ccccc3n2C(c2ccco2)C1C(=O)Nc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052913/BDB052913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052913/BDB052913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052913/BDB052913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052913/BDB052913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052913/BDB052913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50330563 IC50 3000 nM Low DOI: 10.1016/j.bmc.2010.09.020
PMID: 20934346 		1