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BDBM50389083

E3L054841
Internal ID: BDB054841
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054841/BDB054841.sdf
Basic Properties
Compound ID
E3L054841
Internal ID
BDB054841
Molecular formula
C24H16FN3O3S
Molecular weight
445.475000
Exact mass
445.089641
XLogP
5.4779
TPSA
81.1700
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
WYYSOGMUPDEQEM-UHFFFAOYSA-N
SMILES
N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
Aliases
BDBM50389083 (preferred) 2-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-5-fluorobenzonitrile (source_name) BDBM50389083 (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:BDBM50389083 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389083 Open - 10.1021/jm300309a PMID: 22533818
PubChem CID57522820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054841/BDB054841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054841/BDB054841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054841/BDB054841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054841/BDB054841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054841/BDB054841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389083 IC50 5000 nM Low DOI: 10.1021/jm300309a
PMID: 22533818 		1