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3-Ethyl-5,5-diphenyl-2-sulfanylideneimidazolidin-4-one

E3L055576
Internal ID: BDB055576
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055576/BDB055576.sdf
Basic Properties
Compound ID
E3L055576
Internal ID
BDB055576
Molecular formula
C17H16N2OS
Molecular weight
296.395000
Exact mass
296.098334
XLogP
2.6668
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
NGSGJRHVUHIATF-UHFFFAOYSA-N
SMILES
CCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S
Aliases
BDBM50422765 (preferred) 3-Ethyl-5,5-diphenyl-2-sulfanylideneimidazolidin-4-one (source_name) BDBM50422765 (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:BDBM50422765 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422765 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID11483338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055576/BDB055576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055576/BDB055576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055576/BDB055576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055576/BDB055576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055576/BDB055576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422765 Kd 120 nM Moderate DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1