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BDBM50048364

E3L044920
Internal ID: BDB044920
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044920/BDB044920.sdf
Basic Properties
Compound ID
E3L044920
Internal ID
BDB044920
Molecular formula
C19H17N5O3
Molecular weight
363.377000
Exact mass
363.133139
XLogP
2.4675
TPSA
93.8000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GIAVVFIPFBOBRR-UHFFFAOYSA-N
SMILES
OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
Aliases
BDBM50048364 (preferred) 3-[[5-(1,3-Benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol (source_name) BDBM50048364 (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:BDBM50048364 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50048364 Open - 10.1016/j.bmc.2014.05.056 PMID: 24980703
PubChem CID118706214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044920/BDB044920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044920/BDB044920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044920/BDB044920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044920/BDB044920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044920/BDB044920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50048364 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2014.05.056
PMID: 24980703 		1