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BDBM50538479

E3L059842
Internal ID: BDB059842
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059842/BDB059842.sdf
Basic Properties
Compound ID
E3L059842
Internal ID
BDB059842
Molecular formula
C25H23NO6S2
Molecular weight
497.594000
Exact mass
497.096679
XLogP
4.6317
TPSA
98.7700
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 2900.00000000 nM
2 activity record(s) imported
InChIKey
UAQWWYCFJATMOR-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Cc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50538479 (preferred) 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide (source_name) BDBM50538479 (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:BDBM50538479 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538479 Open - 10.1021/acsmedchemlett.9b00631; 10.7270/Q23J3H63 PMID: 32292559
PubChem CID139559717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Cc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059842/BDB059842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059842/BDB059842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059842/BDB059842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059842/BDB059842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059842/BDB059842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50538479 IC50 2900 nM Low DOI: 10.7270/Q23J3H63 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50538479 IC50 3000 nM Low DOI: 10.1021/acsmedchemlett.9b00631
PMID: 32292559 		1