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Keap1-Nrf2-IN-12

E3L054279
Internal ID: BDB054279
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB054279/BDB054279.sdf
Basic Properties
Compound ID
E3L054279
Internal ID
BDB054279
Molecular formula
C26H28N2O10S2
Molecular weight
592.648000
Exact mass
592.118537
XLogP
2.2548
TPSA
167.8200
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
SFWZWTSGQYFZGB-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2CN(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1
Aliases
BDBM50369473 (preferred) Keap1-Nrf2-IN-12 (source_name) BDBM50369473 (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:BDBM50369473 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50369473 Open - 10.1016/j.bmc.2020.115343 PMID: 32046917
PubChem CID145952882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2CN(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/BDB054279/BDB054279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054279/BDB054279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054279/BDB054279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054279/BDB054279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054279/BDB054279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50369473 IC50 2300 nM Low DOI: 10.1016/j.bmc.2020.115343
PMID: 32046917 		1