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BDBM50333662

E3L052935
Internal ID: BDB052935
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052935/BDB052935.sdf
Basic Properties
Compound ID
E3L052935
Internal ID
BDB052935
Molecular formula
C23H24N6O6
Molecular weight
480.481000
Exact mass
480.175732
XLogP
1.8613
TPSA
156.3200
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 18400.00000000 nM
1 activity record(s) imported
InChIKey
DZHLIMFRTWUEFR-UHFFFAOYSA-N
SMILES
COc1ccc(OCC(O)Cn2c(N=NCc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1
Aliases
BDBM50333662 (preferred) 7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-8-(2-(2-hydroxybenzylidene)hydrazinyl)-3-methyl-1H-purine-2,6(3H,7H)-dione (source_name) BDBM50333662 (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:BDBM50333662 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333662 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID91933714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OCC(O)Cn2c(N=NCc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052935/BDB052935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052935/BDB052935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052935/BDB052935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052935/BDB052935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052935/BDB052935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333662 IC50 18400 nM Low DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1