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BDBM50048357

E3L044918
Internal ID: BDB044918
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044918/BDB044918.sdf
Basic Properties
Compound ID
E3L044918
Internal ID
BDB044918
Molecular formula
C17H12FN5O2
Molecular weight
337.314000
Exact mass
337.097503
XLogP
2.3183
TPSA
87.5600
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OWLAKERMHYDWTB-UHFFFAOYSA-N
SMILES
Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
Aliases
BDBM50048357 (preferred) 5-(1,3-Benzodioxol-5-Ylmethyl)-10-Fluoro[1,2,4]triazolo[1,5-C]quinazolin-2-Amine (source_name) BDBM50048357 (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:BDBM50048357 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50048357 Open - 10.1016/j.bmc.2014.05.056 PMID: 24980703
PubChem CID51037112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044918/BDB044918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044918/BDB044918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044918/BDB044918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044918/BDB044918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044918/BDB044918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50048357 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2014.05.056
PMID: 24980703 		1