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BDBM50235007

E3L049203
Internal ID: BDB049203
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049203/BDB049203.sdf
Basic Properties
Compound ID
E3L049203
Internal ID
BDB049203
Molecular formula
C28H27FN6O2
Molecular weight
498.562000
Exact mass
498.217952
XLogP
4.2434
TPSA
90.6800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AQIQDIPUFWRILR-UHFFFAOYSA-N
SMILES
CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5F)c4)cnc3c2)cn1
Aliases
BDBM50235007 (preferred) 4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(2-fluorophenyl)methoxy]benzamide (source_name) BDBM50235007 (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:BDBM50235007 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235007 Open - 10.1016/j.ejmech.2016.12.026 PMID: 28039836
PubChem CID137643418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5F)c4)cnc3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049203/BDB049203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049203/BDB049203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049203/BDB049203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049203/BDB049203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049203/BDB049203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50235007 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.12.026
PMID: 28039836 		1