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BDBM50375998

E3L054396
Internal ID: BDB054396
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054396/BDB054396.sdf
Basic Properties
Compound ID
E3L054396
Internal ID
BDB054396
Molecular formula
C24H22N2O4
Molecular weight
402.450000
Exact mass
402.157957
XLogP
4.5651
TPSA
69.6800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8300.00000000 nM
1 activity record(s) imported
InChIKey
AOSZKTUKGKSFAV-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)ccc34)ccc12
Aliases
BDBM50375998 (preferred) N-(2-Methoxyethyl)-6-[(7-methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide (source_name) BDBM50375998 (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:BDBM50375998 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50375998 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID24823253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)ccc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054396/BDB054396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054396/BDB054396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054396/BDB054396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054396/BDB054396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054396/BDB054396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50375998 IC50 8300 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1