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5,5-Bis(4-bromophenyl)-3-octylimidazolidine-2,4-dione

E3L055574
Internal ID: BDB055574
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055574/BDB055574.sdf
Basic Properties
Compound ID
E3L055574
Internal ID
BDB055574
Molecular formula
C23H26Br2N2O2
Molecular weight
522.281000
Exact mass
520.036102
XLogP
6.3675
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
KAFVQJWWTGTUHM-UHFFFAOYSA-N
SMILES
CCCCCCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O
Aliases
BDBM50422763 (preferred) 5,5-Bis(4-bromophenyl)-3-octylimidazolidine-2,4-dione (source_name) BDBM50422763 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50422763 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422763 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID44294434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055574/BDB055574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055574/BDB055574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055574/BDB055574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055574/BDB055574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055574/BDB055574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422763 IC50 200 nM Moderate DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1