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Keap1-Nrf2-IN-1

E3L058770
Internal ID: BDB058770
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058770/BDB058770.sdf
Basic Properties
Compound ID
E3L058770
Internal ID
BDB058770
Molecular formula
C24H24N2O7S
Molecular weight
484.530000
Exact mass
484.130422
XLogP
3.1817
TPSA
124.4500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 29.00000000 nM
4 activity record(s) imported
InChIKey
XIIZECUWKNXLCU-QFIPXVFZSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1
Aliases
BDBM50516724 (preferred) Keap1-Nrf2-IN-1 (source_name) BDBM50516724 (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:BDBM50516724 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516724 Open - 10.1021/acs.jmedchem.9b00818; 10.1021/acs.jmedchem.0c01116 PMID: 31283229; 32902980
PubChem CID138911332 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)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058770/BDB058770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058770/BDB058770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058770/BDB058770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058770/BDB058770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058770/BDB058770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516724 IC50 43 nM High DOI: 10.1021/acs.jmedchem.9b00818
PMID: 31283229 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516724 IC50 43 nM High DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516724 Kd 29 nM High DOI: 10.1021/acs.jmedchem.9b00818
PMID: 31283229 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516724 Kd 54 nM High DOI: 10.1021/acs.jmedchem.9b00818
PMID: 31283229 		1