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BDBM50377236

E3L054429
Internal ID: BDB054429
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054429/BDB054429.sdf
Basic Properties
Compound ID
E3L054429
Internal ID
BDB054429
Molecular formula
C18H15N5O5
Molecular weight
381.348000
Exact mass
381.107319
XLogP
3.3354
TPSA
139.5100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
LCIMOJQEZXDWTA-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
Aliases
BDBM50377236 (preferred) 2-[4-[(4-Anilino-5-nitropyrimidin-2-yl)amino]phenoxy]acetic acid (source_name) BDBM50377236 (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:BDBM50377236 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377236 Open - 10.1016/j.bmcl.2008.05.001 PMID: 18502127
PubChem CID44448295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054429/BDB054429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054429/BDB054429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054429/BDB054429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054429/BDB054429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054429/BDB054429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50377236 IC50 85 nM High DOI: 10.1016/j.bmcl.2008.05.001
PMID: 18502127 		1