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BDBM50547109

E3L060201
Internal ID: BDB060201
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060201/BDB060201.sdf
Basic Properties
Compound ID
E3L060201
Internal ID
BDB060201
Molecular formula
C26H26N2O6S2
Molecular weight
526.636000
Exact mass
526.123229
XLogP
4.5072
TPSA
93.2200
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
YRDHRUOSFSGQHM-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(C)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50547109 (preferred) 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonyl-methylamino]naphthalen-1-yl]-N-methylbenzenesulfonamide (source_name) BDBM50547109 (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:BDBM50547109 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547109 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID122194686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(C)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060201/BDB060201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060201/BDB060201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060201/BDB060201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060201/BDB060201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060201/BDB060201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547109 IC50 2300 nM Low DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1