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3-Decyl-5,5'-diphenyl-2-thioxo-4-imidazolidinone

E3L055564
Internal ID: BDB055564
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055564/BDB055564.sdf
Basic Properties
Compound ID
E3L055564
Internal ID
BDB055564
Molecular formula
C25H32N2OS
Molecular weight
408.611000
Exact mass
408.223535
XLogP
5.7876
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
11
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
ACGQTBAFQLDLFS-UHFFFAOYSA-N
SMILES
CCCCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S
Aliases
BDBM50422746 (preferred) 3-Decyl-5,5'-diphenyl-2-thioxo-4-imidazolidinone (source_name) BDBM50422746 (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:BDBM50422746 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422746 Open - 10.7270/Q2G1650N PMID: 32659083
PubChem CID11502403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055564/BDB055564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055564/BDB055564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055564/BDB055564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055564/BDB055564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055564/BDB055564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50422746 IC50 15 nM High DOI: 10.7270/Q2G1650N
PMID: 32659083 		1