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US20250368640, Example 3

E3L003411
Internal ID: BDB003411
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003411/BDB003411.sdf
Basic Properties
Compound ID
E3L003411
Internal ID
BDB003411
Molecular formula
C39H40ClN7O5
Molecular weight
722.246000
Exact mass
721.277945
XLogP
5.3586
TPSA
139.0200
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
52 / 8
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
LTVVZKGLQXKLFN-UHFFFAOYSA-N
SMILES
CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4=O)c3)c(Cl)c12
Aliases
BDBM72254 (preferred) US20250368640, Example 3 (source_name) BDBM72254 (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:BDBM72254 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72254 Open - 10.7270/Q2891BPP
PubChem CID174301173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4=O)c3)c(Cl)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003411/BDB003411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003411/BDB003411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003411/BDB003411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003411/BDB003411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003411/BDB003411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM72254 IC50 51 nM High DOI: 10.7270/Q2891BPP 1