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BDBM50426736

E3L055664
Internal ID: BDB055664
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055664/BDB055664.sdf
Basic Properties
Compound ID
E3L055664
Internal ID
BDB055664
Molecular formula
C15H15F3N4
Molecular weight
308.307000
Exact mass
308.124881
XLogP
4.4366
TPSA
46.5000
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 4300.00000000 nM
1 activity record(s) imported
InChIKey
DAEHEXHIXLMIJT-UHFFFAOYSA-N
SMILES
FC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Aliases
BDBM50426736 (preferred) BDBM50426736 (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:BDBM50426736 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426736 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 FC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055664/BDB055664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055664/BDB055664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055664/BDB055664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055664/BDB055664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055664/BDB055664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50426736 IC50 4300 nM Low DOI: 10.1016/j.bmcl.2012.11.108
PMID: 23265875 		1