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BDBM50422755

E3L055566
Internal ID: BDB055566
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055566/BDB055566.sdf
Basic Properties
Compound ID
E3L055566
Internal ID
BDB055566
Molecular formula
C33H46N2OS
Molecular weight
518.811000
Exact mass
518.333085
XLogP
8.6844
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
18
Heavy atoms / rings
37 / 3
Activity summary
Kd unknown 453.00000000 nM
2 activity record(s) imported
InChIKey
NKCJBMPDKSPONS-KTKRTIGZSA-N
SMILES
CCCCCCCC/C=C\CCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S
Aliases
BDBM50422755 (preferred) 3-[(Z)-octadec-9-enyl]-5,5-diphenyl-2-sulfanylideneimidazolidin-4-one (source_name) BDBM50422755 (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:BDBM50422755 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422755 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID11678010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCC/C=C\CCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055566/BDB055566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055566/BDB055566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055566/BDB055566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055566/BDB055566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055566/BDB055566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422755 Kd 453 nM Moderate DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422755 Kd 1140 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1