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BDBM50554118

E3L060451
Internal ID: BDB060451
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060451/BDB060451.sdf
Basic Properties
Compound ID
E3L060451
Internal ID
BDB060451
Molecular formula
C13H15N5O7
Molecular weight
353.291000
Exact mass
353.097148
XLogP
-1.9544
TPSA
182.9100
HBA / HBD
10 / 4
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 420000.00000000 nM
1 activity record(s) imported
InChIKey
MWPRFUJBWNGVDR-NLWGHHDMSA-N
SMILES
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H]1O
Aliases
BDBM50554118 (preferred) 3-[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid (source_name) BDBM50554118 (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:BDBM50554118 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554118 Open - 10.1016/j.bmc.2020.115740 PMID: 33007553
PubChem CID162674170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060451/BDB060451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060451/BDB060451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060451/BDB060451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060451/BDB060451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060451/BDB060451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50554118 IC50 420000 nM Low DOI: 10.1016/j.bmc.2020.115740
PMID: 33007553 		1