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Keap1-Nrf2-IN-8

E3L062072
Internal ID: BDB062072
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062072/BDB062072.sdf
Basic Properties
Compound ID
E3L062072
Internal ID
BDB062072
Molecular formula
C35H31FN2O9S2
Molecular weight
706.770000
Exact mass
706.145501
XLogP
5.7345
TPSA
158.5900
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
FXADTNLKEANMJS-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(OCc3ccc(F)cc3)c(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
Aliases
BDBM50593815 (preferred) Keap1-Nrf2-IN-8 (source_name) BDBM50593815 (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:BDBM50593815 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593815 Open - 10.7270/Q2F193RH PMID: 35462166
PubChem CID163409157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(OCc3ccc(F)cc3)c(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062072/BDB062072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062072/BDB062072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062072/BDB062072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062072/BDB062072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062072/BDB062072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593815 IC50 65 nM High DOI: 10.7270/Q2F193RH
PMID: 35462166 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593815 IC50 14 nM High DOI: 10.7270/Q2F193RH
PMID: 35462166 		1