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BDBM50599242

E3L062348
Internal ID: BDB062348
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062348/BDB062348.sdf
Basic Properties
Compound ID
E3L062348
Internal ID
BDB062348
Molecular formula
C21H24N8O
Molecular weight
404.478000
Exact mass
404.207307
XLogP
2.3919
TPSA
93.7600
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QHQYJOFNJZOTQM-UHFFFAOYSA-N
SMILES
Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
Aliases
BDBM50599242 (preferred) 7-Methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one (source_name) BDBM50599242 (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:BDBM50599242 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50599242 Open - 10.7270/Q2VH5T1T
PubChem CID146275589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062348/BDB062348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062348/BDB062348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062348/BDB062348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062348/BDB062348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062348/BDB062348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50599242 IC50 >10000 nM Low DOI: 10.7270/Q2VH5T1T 1