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BDBM50375994

E3L054392
Internal ID: BDB054392
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054392/BDB054392.sdf
Basic Properties
Compound ID
E3L054392
Internal ID
BDB054392
Molecular formula
C25H23N3O5
Molecular weight
445.475000
Exact mass
445.163771
XLogP
3.6640
TPSA
112.7700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 8300.00000000 nM
1 activity record(s) imported
InChIKey
XZDKAVSSXNBWNJ-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)ccc12
Aliases
BDBM50375994 (preferred) 7-Methoxy-4-[5-(2-methoxyethylcarbamoyl)naphthalen-2-yl]oxyquinoline-6-carboxamide (source_name) BDBM50375994 (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:BDBM50375994 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50375994 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID11224593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054392/BDB054392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054392/BDB054392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054392/BDB054392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054392/BDB054392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054392/BDB054392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50375994 IC50 8300 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1