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BDBM50532181

E3L059630
Internal ID: BDB059630
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB059630/BDB059630.sdf
Basic Properties
Compound ID
E3L059630
Internal ID
BDB059630
Molecular formula
C30H34N2O6
Molecular weight
518.610000
Exact mass
518.241687
XLogP
3.6560
TPSA
101.3500
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
LTTJGQBDGMNWHJ-SANMLTNESA-N
SMILES
COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
Aliases
BDBM50532181 (preferred) (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone (source_name) BDBM50532181 (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:BDBM50532181 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532181 Open - 10.1016/j.bmcl.2019.02.006 PMID: 30755337
PubChem CID49806372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059630/BDB059630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059630/BDB059630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059630/BDB059630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059630/BDB059630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059630/BDB059630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50532181 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2019.02.006
PMID: 30755337 		1