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US11884671, Example 33

E3L032039
Internal ID: BDB032039
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB032039/BDB032039.sdf
Basic Properties
Compound ID
E3L032039
Internal ID
BDB032039
Molecular formula
C21H23N7O2
Molecular weight
405.462000
Exact mass
405.191323
XLogP
2.7851
TPSA
99.7500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VIEWBRPNEODVDO-UHFFFAOYSA-N
SMILES
Cc1cnc2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cc2n1
Aliases
BDBM648256 (preferred) US11884671, Example 33 (source_name) BDBM648256 (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:BDBM648256 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648256 Open - 10.7270/Q2VH5T1T
PubChem CID146275587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032039/BDB032039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032039/BDB032039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032039/BDB032039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032039/BDB032039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032039/BDB032039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM648256 IC50 >10000 nM Low DOI: 10.7270/Q2VH5T1T 1