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BDBM50130541

E3L046266
Internal ID: BDB046266
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB046266/BDB046266.sdf
Basic Properties
Compound ID
E3L046266
Internal ID
BDB046266
Molecular formula
C24H22N2O6S2
Molecular weight
498.582000
Exact mass
498.091928
XLogP
4.4586
TPSA
110.8000
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
GRIQSZFMJIFQQJ-UHFFFAOYSA-N
SMILES
COc1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1
Aliases
BDBM50130541 (preferred) 3-methoxy-N-[4-[(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide (source_name) BDBM50130541 (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:BDBM50130541 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130541 Open - 10.1016/j.ejmech.2015.08.049 PMID: 26363505
PubChem CID122194678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046266/BDB046266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046266/BDB046266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046266/BDB046266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046266/BDB046266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046266/BDB046266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50130541 IC50 2300 nM Low DOI: 10.1016/j.ejmech.2015.08.049
PMID: 26363505 		1