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BDBM50375995

E3L054393
Internal ID: BDB054393
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054393/BDB054393.sdf
Basic Properties
Compound ID
E3L054393
Internal ID
BDB054393
Molecular formula
C22H17N3O4
Molecular weight
387.395000
Exact mass
387.121906
XLogP
3.3867
TPSA
117.5300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
HSAQBRJGYZIVJP-UHFFFAOYSA-N
SMILES
COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1C(N)=O
Aliases
BDBM50375995 (preferred) 4-[[5-(Aminocarbonyl)-2-naphthalenyl]oxy]-7-methoxy-6-quinolinecarboxamide (source_name) BDBM50375995 (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:BDBM50375995 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50375995 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID11211389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054393/BDB054393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054393/BDB054393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054393/BDB054393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054393/BDB054393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054393/BDB054393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50375995 IC50 6800 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1