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BDBM50376005

E3L054403
Internal ID: BDB054403
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054403/BDB054403.sdf
Basic Properties
Compound ID
E3L054403
Internal ID
BDB054403
Molecular formula
C25H24N2O5
Molecular weight
432.476000
Exact mass
432.168522
XLogP
4.5737
TPSA
78.9100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 7200.00000000 nM
1 activity record(s) imported
InChIKey
LYFBDMFXIXDJSD-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
Aliases
BDBM50376005 (preferred) 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(2-methoxyethyl)naphthalene-1-carboxamide (source_name) BDBM50376005 (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:BDBM50376005 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376005 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID11362483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054403/BDB054403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054403/BDB054403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054403/BDB054403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054403/BDB054403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054403/BDB054403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50376005 IC50 7200 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1