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US20250368640, Example 6

E3L003414
Internal ID: BDB003414
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003414/BDB003414.sdf
Basic Properties
Compound ID
E3L003414
Internal ID
BDB003414
Molecular formula
C37H36ClN7O5
Molecular weight
694.192000
Exact mass
693.246645
XLogP
4.5784
TPSA
139.0200
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
50 / 8
Activity summary
IC50 unknown 9.90000000 nM
1 activity record(s) imported
InChIKey
TVHOEPKOCNGDDS-UHFFFAOYSA-N
SMILES
CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4=O)c3)c(Cl)c12
Aliases
BDBM72258 (preferred) US20250368640, Example 6 (source_name) BDBM72258 (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:BDBM72258 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72258 Open - 10.7270/Q2891BPP
PubChem CID174301176 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)C(=O)N(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/BDB003414/BDB003414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003414/BDB003414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003414/BDB003414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003414/BDB003414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003414/BDB003414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM72258 IC50 9.9 nM Very high DOI: 10.7270/Q2891BPP 1