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3-Heptyl-5,5-diphenylimidazolidine-2,4-dione

E3L055575
Internal ID: BDB055575
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055575/BDB055575.sdf
Basic Properties
Compound ID
E3L055575
Internal ID
BDB055575
Molecular formula
C22H26N2O2
Molecular weight
350.462000
Exact mass
350.199428
XLogP
4.4524
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
XYCUPWIQTMBVDZ-UHFFFAOYSA-N
SMILES
CCCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
Aliases
BDBM50422764 (preferred) 3-Heptyl-5,5-diphenylimidazolidine-2,4-dione (source_name) BDBM50422764 (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:BDBM50422764 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422764 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID11646006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055575/BDB055575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055575/BDB055575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055575/BDB055575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055575/BDB055575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055575/BDB055575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422764 IC50 63 nM High DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1