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BDBM50646817

E3L065109
Internal ID: BDB065109
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065109/BDB065109.sdf
Basic Properties
Compound ID
E3L065109
Internal ID
BDB065109
Molecular formula
C21H27ClN4O3S
Molecular weight
450.992000
Exact mass
450.149239
XLogP
4.2180
TPSA
101.0500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 1324.00000000 nM
1 activity record(s) imported
InChIKey
USDBEZRARXRGGK-WKILWMFISA-N
SMILES
CC(=O)N[C@H]1CC[C@H](c2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)CC1
Aliases
BDBM50646817 (preferred) BDBM50646817 (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:BDBM50646817 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646817 Open - 10.7270/Q2QN6CGS PMID: 39140066
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H]1CC[C@H](c2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065109/BDB065109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065109/BDB065109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065109/BDB065109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065109/BDB065109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065109/BDB065109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50646817 IC50 1324 nM Low DOI: 10.7270/Q2QN6CGS
PMID: 39140066 		1