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BDBM50376011

E3L054409
Internal ID: BDB054409
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054409/BDB054409.sdf
Basic Properties
Compound ID
E3L054409
Internal ID
BDB054409
Molecular formula
C23H20N2O4
Molecular weight
388.423000
Exact mass
388.142307
XLogP
4.5571
TPSA
69.6800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
HFLGPAUKVFOIOT-UHFFFAOYSA-N
SMILES
CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
Aliases
BDBM50376011 (preferred) 6-(6,7-dimethoxyquinolin-4-yloxy)-N-methyl-1-naphthamide (source_name) BDBM50376011 (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:BDBM50376011 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376011 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID11749561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054409/BDB054409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054409/BDB054409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054409/BDB054409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054409/BDB054409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054409/BDB054409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50376011 IC50 3600 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1