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BDBM50376001

E3L054399
Internal ID: BDB054399
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054399/BDB054399.sdf
Basic Properties
Compound ID
E3L054399
Internal ID
BDB054399
Molecular formula
C24H23N3O5
Molecular weight
433.464000
Exact mass
433.163771
XLogP
3.9687
TPSA
91.8000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
PGINJTUIQUFAPP-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1cccc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
Aliases
BDBM50376001 (preferred) 6-[(6,7-Dimethoxy-4-quinazolinyl)oxy]-N-(2-methoxyethyl)-1-naphthalenecarboxamide (source_name) BDBM50376001 (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:BDBM50376001 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376001 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID24823252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1cccc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054399/BDB054399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054399/BDB054399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054399/BDB054399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054399/BDB054399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054399/BDB054399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50376001 IC50 25000 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1