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BDBM116899

E3L005068
Internal ID: BDB005068
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005068/BDB005068.sdf
Basic Properties
Compound ID
E3L005068
Internal ID
BDB005068
Molecular formula
C18H23N3O3
Molecular weight
329.400000
Exact mass
329.173942
XLogP
2.3838
TPSA
80.7300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
KVEIKKQFXLWWMV-UHFFFAOYSA-N
SMILES
CC(N)c1cccc(NC(=O)c2ccoc2CN2CCOCC2)c1
Aliases
BDBM116899 (preferred) N-[3-(1-aminoethyl)phenyl]-2-(morpholin-4-ylmethyl)furan-3-carboxamide (source_name) BDBM116899 (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:BDBM116899 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116899 Open - 10.7270/Q21G0JZX
PubChem CID68078880 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(N)c1cccc(NC(=O)c2ccoc2CN2CCOCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005068/BDB005068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005068/BDB005068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005068/BDB005068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005068/BDB005068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005068/BDB005068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116899 IC50 25 nM High DOI: 10.7270/Q21G0JZX 1