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BDBM50442759

E3L056377
Internal ID: BDB056377
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056377/BDB056377.sdf
Basic Properties
Compound ID
E3L056377
Internal ID
BDB056377
Molecular formula
C24H28N4O5
Molecular weight
452.511000
Exact mass
452.205970
XLogP
3.4351
TPSA
111.3000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 10.00000000 nM
1 activity record(s) imported
InChIKey
VUOFPKJWKCCHBI-UHFFFAOYSA-N
SMILES
CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
Aliases
BDBM50442759 (preferred) 5-[2-[4-(dimethylamino)phenoxy]-4,6-dihydroxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide (source_name) BDBM50442759 (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:BDBM50442759 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442759 Open - 10.1016/j.bmc.2013.09.018 PMID: 24100158
PubChem CID136013680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056377/BDB056377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056377/BDB056377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056377/BDB056377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056377/BDB056377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056377/BDB056377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50442759 IC50 >10 nM Uncertain DOI: 10.1016/j.bmc.2013.09.018
PMID: 24100158 		1