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BDBM50376009

E3L054407
Internal ID: BDB054407
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054407/BDB054407.sdf
Basic Properties
Compound ID
E3L054407
Internal ID
BDB054407
Molecular formula
C25H24N2O4
Molecular weight
416.477000
Exact mass
416.173607
XLogP
5.3373
TPSA
69.6800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
YHYJQEMFCWJMSJ-UHFFFAOYSA-N
SMILES
CCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
Aliases
BDBM50376009 (preferred) 6-[(6,7-Dimethoxy-4-quinolinyl)oxy]-N-propyl-1-naphthalenecarboxamide (source_name) BDBM50376009 (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:BDBM50376009 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376009 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID24824449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054407/BDB054407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054407/BDB054407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054407/BDB054407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054407/BDB054407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054407/BDB054407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50376009 IC50 1700 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1