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BDBM50554123

E3L060456
Internal ID: BDB060456
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060456/BDB060456.sdf
Basic Properties
Compound ID
E3L060456
Internal ID
BDB060456
Molecular formula
C19H27N5O7
Molecular weight
437.453000
Exact mass
437.191048
XLogP
-0.0596
TPSA
171.9100
HBA / HBD
11 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 430000.00000000 nM
1 activity record(s) imported
InChIKey
PMOPLKNVJFPAPB-KYWZPLQMSA-N
SMILES
CC(C)(C)COC(=O)CCC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
Aliases
BDBM50554123 (preferred) 1-O-[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-(2,2-dimethylpropyl) butanedioate (source_name) BDBM50554123 (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:BDBM50554123 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554123 Open - 10.1016/j.bmc.2020.115740 PMID: 33007553
PubChem CID162664722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)COC(=O)CCC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060456/BDB060456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060456/BDB060456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060456/BDB060456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060456/BDB060456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060456/BDB060456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50554123 IC50 430000 nM Low DOI: 10.1016/j.bmc.2020.115740
PMID: 33007553 		1