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BDBM50048362

E3L044919
Internal ID: BDB044919
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044919/BDB044919.sdf
Basic Properties
Compound ID
E3L044919
Internal ID
BDB044919
Molecular formula
C17H14N6O2
Molecular weight
334.339000
Exact mass
334.117824
XLogP
1.7614
TPSA
113.5800
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FGNQVZZMORDWIZ-UHFFFAOYSA-N
SMILES
Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
Aliases
BDBM50048362 (preferred) 5-(1,3-Benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine (source_name) BDBM50048362 (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:BDBM50048362 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50048362 Open - 10.1016/j.bmc.2014.05.056 PMID: 24980703
PubChem CID51036677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044919/BDB044919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044919/BDB044919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044919/BDB044919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044919/BDB044919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044919/BDB044919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50048362 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2014.05.056
PMID: 24980703 		1