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BDBM50376006

E3L054404
Internal ID: BDB054404
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054404/BDB054404.sdf
Basic Properties
Compound ID
E3L054404
Internal ID
BDB054404
Molecular formula
C24H19F3N2O4
Molecular weight
456.420000
Exact mass
456.129692
XLogP
5.4896
TPSA
69.6800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 930.00000000 nM
1 activity record(s) imported
InChIKey
RBZINWUMPZNWCZ-UHFFFAOYSA-N
SMILES
COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC
Aliases
BDBM50376006 (preferred) 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide (source_name) BDBM50376006 (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:BDBM50376006 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376006 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID24823250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054404/BDB054404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054404/BDB054404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054404/BDB054404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054404/BDB054404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054404/BDB054404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50376006 IC50 930 nM Moderate DOI: 10.1021/jm701098w
PMID: 18324759 		1