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US20250368640, Example 9

E3L003417
Internal ID: BDB003417
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003417/BDB003417.sdf
Basic Properties
Compound ID
E3L003417
Internal ID
BDB003417
Molecular formula
C40H39ClFN7O5
Molecular weight
752.247000
Exact mass
751.268523
XLogP
6.2398
TPSA
139.0200
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
54 / 9
Activity summary
IC50 unknown 131.00000000 nM
1 activity record(s) imported
InChIKey
BUPUIXDNVLUSRO-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CCN5CCCN(c6cccc(-c7cnc8[nH]cc(C9CC9)c8c7Cl)c6)C5=O)CC4)cc3C2=O)C(=O)N1
Aliases
BDBM72261 (preferred) US20250368640, Example 9 (source_name) BDBM72261 (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:BDBM72261 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72261 Open - 10.7270/Q2891BPP
PubChem CID174301178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CCN5CCCN(c6cccc(-c7cnc8[nH]cc(C9CC9)c8c7Cl)c6)C5=O)CC4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003417/BDB003417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003417/BDB003417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003417/BDB003417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003417/BDB003417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003417/BDB003417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM72261 IC50 131 nM Moderate DOI: 10.7270/Q2891BPP 1