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BDBM50442757

E3L056375
Internal ID: BDB056375
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056375/BDB056375.sdf
Basic Properties
Compound ID
E3L056375
Internal ID
BDB056375
Molecular formula
C31H38N4O7
Molecular weight
578.666000
Exact mass
578.274050
XLogP
4.4910
TPSA
129.7600
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 > 10.00000000 nM
1 activity record(s) imported
InChIKey
DPZWKZQIGWCTDT-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
Aliases
BDBM50442757 (preferred) 5-[2-[4-(dimethylamino)phenoxy]-4,6-dihydroxyphenyl]-N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide (source_name) BDBM50442757 (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:BDBM50442757 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442757 Open - 10.1016/j.bmc.2013.09.018 PMID: 24100158
PubChem CID136254389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056375/BDB056375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056375/BDB056375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056375/BDB056375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056375/BDB056375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056375/BDB056375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50442757 IC50 >10 nM Uncertain DOI: 10.1016/j.bmc.2013.09.018
PMID: 24100158 		1