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BDBM50192858

E3L047988
Internal ID: BDB047988
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047988/BDB047988.sdf
Basic Properties
Compound ID
E3L047988
Internal ID
BDB047988
Molecular formula
C21H19N3O4
Molecular weight
377.400000
Exact mass
377.137556
XLogP
3.6110
TPSA
89.2300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
CGXHFSJDSWAEMT-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
Aliases
BDBM50192858 (preferred) 5-(1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazin-2-one (source_name) BDBM50192858 (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:BDBM50192858 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50192858 Open - 10.1021/jm500373x PMID: 25007344
PubChem CID118723185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047988/BDB047988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047988/BDB047988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047988/BDB047988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047988/BDB047988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047988/BDB047988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50192858 IC50 >100000 nM Low DOI: 10.1021/jm500373x
PMID: 25007344 		1