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US20250368640, Example 17

E3L003423
Internal ID: BDB003423
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003423/BDB003423.sdf
Basic Properties
Compound ID
E3L003423
Internal ID
BDB003423
Molecular formula
C36H40ClN7O3
Molecular weight
654.215000
Exact mass
653.288116
XLogP
5.4202
TPSA
104.8800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
47 / 7
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
IBFRVIKKFXTGLN-UHFFFAOYSA-N
SMILES
CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)C4=O)c3)c(Cl)c12
Aliases
BDBM72270 (preferred) US20250368640, Example 17 (source_name) BDBM72270 (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:BDBM72270 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72270 Open - 10.7270/Q2891BPP
PubChem CID178254984 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(C7CCC(=O)NC7=O)cc6)CC5)C4=O)c3)c(Cl)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003423/BDB003423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003423/BDB003423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003423/BDB003423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003423/BDB003423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003423/BDB003423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM72270 IC50 17 nM High DOI: 10.7270/Q2891BPP 1