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US20250368640, Example 18

E3L003424
Internal ID: BDB003424
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003424/BDB003424.sdf
Basic Properties
Compound ID
E3L003424
Internal ID
BDB003424
Molecular formula
C36H40ClFN8O3
Molecular weight
687.220000
Exact mass
686.289593
XLogP
5.2562
TPSA
116.9100
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
49 / 7
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
AUDIHXHCFKQFTA-UHFFFAOYSA-N
SMILES
CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)C4=O)c3)c(Cl)c12
Aliases
BDBM72273 (preferred) US20250368640, Example 18 (source_name) BDBM72273 (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:BDBM72273 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72273 Open - 10.7270/Q2891BPP
PubChem CID178254985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)C4=O)c3)c(Cl)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003424/BDB003424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003424/BDB003424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003424/BDB003424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003424/BDB003424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003424/BDB003424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM72273 IC50 11 nM High DOI: 10.7270/Q2891BPP 1