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BDBM50048374

E3L044922
Internal ID: BDB044922
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044922/BDB044922.sdf
Basic Properties
Compound ID
E3L044922
Internal ID
BDB044922
Molecular formula
C22H22FN7O2
Molecular weight
435.463000
Exact mass
435.181901
XLogP
2.0701
TPSA
94.0400
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QUYGYUVUHYMMRW-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
Aliases
BDBM50048374 (preferred) 5-Benzo[1,3]dioxol-5-ylmethyl-10-fluoro-8-(4-methyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazolin-2-ylamine (source_name) BDBM50048374 (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:BDBM50048374 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50048374 Open - 10.1016/j.bmc.2014.05.056 PMID: 24980703
PubChem CID51037948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044922/BDB044922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044922/BDB044922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044922/BDB044922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044922/BDB044922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044922/BDB044922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50048374 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2014.05.056
PMID: 24980703 		1