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BDBM50601613

E3L062413
Internal ID: BDB062413
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062413/BDB062413.sdf
Basic Properties
Compound ID
E3L062413
Internal ID
BDB062413
Molecular formula
C22H20N4O3
Molecular weight
388.427000
Exact mass
388.153540
XLogP
3.2799
TPSA
94.0300
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
VLFXWVIYYVBKIA-CULIEIDSSA-N
SMILES
O=C1Nc2ccc(C(=O)N3CCCCC3)cc2/C1=C1/Nc2ccccc2/C1=N\O
Aliases
BDBM50601613 (preferred) BDBM50601613 (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:BDBM50601613 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601613 Open - 10.7270/Q27H1PN4 PMID: 34161865
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(C(=O)N3CCCCC3)cc2/C1=C1/Nc2ccccc2/C1=N\O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062413/BDB062413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062413/BDB062413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062413/BDB062413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062413/BDB062413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062413/BDB062413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50601613 IC50 370 nM Moderate DOI: 10.7270/Q27H1PN4
PMID: 34161865 		1