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BDBM50389087

E3L054845
Internal ID: BDB054845
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054845/BDB054845.sdf
Basic Properties
Compound ID
E3L054845
Internal ID
BDB054845
Molecular formula
C23H15N3O3S
Molecular weight
413.458000
Exact mass
413.083412
XLogP
5.2963
TPSA
81.1700
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FTGSDIIEHUSLHV-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
Aliases
BDBM50389087 (preferred) 4'-({[5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-[1,1'-biphenyl]-2-carbonitrile (source_name) BDBM50389087 (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:BDBM50389087 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389087 Open - 10.1021/jm300309a PMID: 22533818
PubChem CID30291209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054845/BDB054845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054845/BDB054845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054845/BDB054845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054845/BDB054845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054845/BDB054845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389087 IC50 >100000 nM Low DOI: 10.1021/jm300309a
PMID: 22533818 		1