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US11884671, Example 39

E3L032044
Internal ID: BDB032044
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB032044/BDB032044.sdf
Basic Properties
Compound ID
E3L032044
Internal ID
BDB032044
Molecular formula
C23H27N7O
Molecular weight
417.517000
Exact mass
417.227708
XLogP
3.5627
TPSA
103.6500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HDZZOAIRZGGAEX-UHFFFAOYSA-N
SMILES
Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCC(C)(N)CC1)c(=O)n2C
Aliases
BDBM648262 (preferred) US11884671, Example 39 (source_name) BDBM648262 (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:BDBM648262 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648262 Open - 10.7270/Q2VH5T1T
PubChem CID146275583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCC(C)(N)CC1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032044/BDB032044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032044/BDB032044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032044/BDB032044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032044/BDB032044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032044/BDB032044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM648262 IC50 >10000 nM Low DOI: 10.7270/Q2VH5T1T 1