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BDBM50426737

E3L055665
Internal ID: BDB055665
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055665/BDB055665.sdf
Basic Properties
Compound ID
E3L055665
Internal ID
BDB055665
Molecular formula
C14H15N3O
Molecular weight
241.294000
Exact mass
241.121512
XLogP
3.7518
TPSA
54.7100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
MNRAJFUSWSJXCI-UHFFFAOYSA-N
SMILES
c1cc2c(ncc3onc(C4CCCCC4)c32)[nH]1
Aliases
BDBM50426737 (preferred) BDBM50426737 (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:BDBM50426737 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426737 Open - 10.1016/j.bmcl.2012.11.108 PMID: 23265875
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2c(ncc3onc(C4CCCCC4)c32)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055665/BDB055665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055665/BDB055665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055665/BDB055665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055665/BDB055665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055665/BDB055665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50426737 IC50 570 nM Moderate DOI: 10.1016/j.bmcl.2012.11.108
PMID: 23265875 		1