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Nrf2 activator-7

E3L063723
Internal ID: BDB063723
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063723/BDB063723.sdf
Basic Properties
Compound ID
E3L063723
Internal ID
BDB063723
Molecular formula
C35H32N2O11S2
Molecular weight
720.778000
Exact mass
720.144752
XLogP
5.0924
TPSA
177.0500
HBA / HBD
9 / 2
Rotatable bonds
14
Heavy atoms / rings
50 / 5
Activity summary
Ki unknown 4.90000000 nM
3 activity record(s) imported
InChIKey
FYOHBNAOGGBOGT-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc3c2N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1
Aliases
BDBM50626724 (preferred) Nrf2 activator-7 (source_name) BDBM50626724 (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:BDBM50626724 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626724 Open - 10.1016/j.ejmech.2023.115302 PMID: 36989811
PubChem CID154998133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc3c2N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063723/BDB063723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063723/BDB063723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063723/BDB063723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063723/BDB063723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063723/BDB063723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626724 IC50 85 nM High DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626724 IC50 13 nM High DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626724 Ki 4.9 nM Very high DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1