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US11884671, Example 49

E3L032049
Internal ID: BDB032049
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB032049/BDB032049.sdf
Basic Properties
Compound ID
E3L032049
Internal ID
BDB032049
Molecular formula
C24H29N7O2
Molecular weight
447.543000
Exact mass
447.238273
XLogP
3.0135
TPSA
90.1000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WQOXIJCUFDXZHV-UHFFFAOYSA-N
SMILES
COCCN1CCC(n2c(=O)n(C)c3cnc(Nc4cc5cccnc5cc4C)nc32)CC1
Aliases
BDBM648272 (preferred) US11884671, Example 49 (source_name) BDBM648272 (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:BDBM648272 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648272 Open - 10.7270/Q2VH5T1T
PubChem CID146275602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCC(n2c(=O)n(C)c3cnc(Nc4cc5cccnc5cc4C)nc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032049/BDB032049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032049/BDB032049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032049/BDB032049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032049/BDB032049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032049/BDB032049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM648272 IC50 >10000 nM Low DOI: 10.7270/Q2VH5T1T 1