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1,4-Bis[(4-methoxyphenyl)sulfonylmethyl]naphthalene

E3L059845
Internal ID: BDB059845
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059845/BDB059845.sdf
Basic Properties
Compound ID
E3L059845
Internal ID
BDB059845
Molecular formula
C26H24O6S2
Molecular weight
496.606000
Exact mass
496.101430
XLogP
4.8048
TPSA
86.7400
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
CTVMSHYMKUDVHF-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Cc2ccc(CS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50538486 (preferred) 1,4-Bis[(4-methoxyphenyl)sulfonylmethyl]naphthalene (source_name) BDBM50538486 (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:BDBM50538486 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538486 Open - 10.1021/acsmedchemlett.9b00631 PMID: 32292559
PubChem CID156015564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Cc2ccc(CS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059845/BDB059845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059845/BDB059845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059845/BDB059845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059845/BDB059845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059845/BDB059845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50538486 IC50 >25000 nM Low DOI: 10.1021/acsmedchemlett.9b00631
PMID: 32292559 		1