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BDBM50389079

E3L054837
Internal ID: BDB054837
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054837/BDB054837.sdf
Basic Properties
Compound ID
E3L054837
Internal ID
BDB054837
Molecular formula
C23H14FN3O3S
Molecular weight
431.448000
Exact mass
431.073991
XLogP
5.4354
TPSA
81.1700
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
AYPKOBSJMAUBFQ-UHFFFAOYSA-N
SMILES
N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
Aliases
BDBM50389079 (preferred) 2-[4-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-5-fluorobenzonitrile (source_name) BDBM50389079 (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:BDBM50389079 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389079 Open - 10.1021/jm300309a PMID: 22533818
PubChem CID57522817 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)OCO4)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054837/BDB054837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054837/BDB054837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054837/BDB054837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054837/BDB054837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054837/BDB054837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389079 IC50 30000 nM Low DOI: 10.1021/jm300309a
PMID: 22533818 		1