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US20250368640, Example 2

E3L003410
Internal ID: BDB003410
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003410/BDB003410.sdf
Basic Properties
Compound ID
E3L003410
Internal ID
BDB003410
Molecular formula
C37H38ClN7O4
Molecular weight
680.209000
Exact mass
679.267380
XLogP
4.9382
TPSA
121.9500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
49 / 8
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
SEUMAPMHQOQPJX-UHFFFAOYSA-N
SMILES
CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)C4=O)c3)c(Cl)c12
Aliases
BDBM72253 (preferred) US20250368640, Example 2 (source_name) BDBM72253 (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:BDBM72253 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72253 Open - 10.7270/Q2891BPP
PubChem CID174301120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)C4=O)c3)c(Cl)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003410/BDB003410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003410/BDB003410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003410/BDB003410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003410/BDB003410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003410/BDB003410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM72253 IC50 10 nM Very high DOI: 10.7270/Q2891BPP 1