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BDBM50376004

E3L054402
Internal ID: BDB054402
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054402/BDB054402.sdf
Basic Properties
Compound ID
E3L054402
Internal ID
BDB054402
Molecular formula
C26H26N2O5
Molecular weight
446.503000
Exact mass
446.184172
XLogP
4.9638
TPSA
78.9100
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
VGXCATLWCWFSPS-UHFFFAOYSA-N
SMILES
COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
Aliases
BDBM50376004 (preferred) 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(3-methoxypropyl)naphthalene-1-carboxamide (source_name) BDBM50376004 (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:BDBM50376004 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376004 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID24823251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054402/BDB054402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054402/BDB054402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054402/BDB054402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054402/BDB054402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054402/BDB054402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50376004 IC50 3500 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1