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Keap1-Nrf2-IN-9

E3L062045
Internal ID: BDB062045
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062045/BDB062045.sdf
Basic Properties
Compound ID
E3L062045
Internal ID
BDB062045
Molecular formula
C31H30N2O11S2
Molecular weight
670.718000
Exact mass
670.129102
XLogP
3.8426
TPSA
177.0500
HBA / HBD
9 / 2
Rotatable bonds
15
Heavy atoms / rings
46 / 4
Activity summary
Kd unknown 500.00000000 nM
3 activity record(s) imported
InChIKey
WLXLBNHWWYEQCG-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1
Aliases
BDBM50593788 (preferred) Keap1-Nrf2-IN-9 (source_name) BDBM50593788 (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:BDBM50593788 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593788 Open - 10.7270/Q2F193RH; 10.7270/Q2T157QM PMID: 35462166; 35549469
PubChem CID139582005 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(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062045/BDB062045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062045/BDB062045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062045/BDB062045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062045/BDB062045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062045/BDB062045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593788 IC50 790 nM Moderate DOI: 10.7270/Q2F193RH
PMID: 35462166 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593788 IC50 575 nM Moderate DOI: 10.7270/Q2T157QM
PMID: 35549469 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593788 Kd 500 nM Moderate DOI: 10.7270/Q2T157QM
PMID: 35549469 		1