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Anti-inflammatory agent 56

E3L065328
Internal ID: BDB065328
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB065328/BDB065328.sdf
Basic Properties
Compound ID
E3L065328
Internal ID
BDB065328
Molecular formula
C21H15F3N4O4S
Molecular weight
476.436000
Exact mass
476.076611
XLogP
3.6787
TPSA
131.3300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
Kd unknown 16470.00000000 nM
1 activity record(s) imported
InChIKey
YBJSLMXSIPTSNC-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1
Aliases
BDBM50651485 (preferred) Anti-inflammatory agent 56 (source_name) BDBM50651485 (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:BDBM50651485 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651485 Open - 10.7270/Q2K64PS2 PMID: 37651874
PubChem CID162665430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065328/BDB065328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065328/BDB065328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065328/BDB065328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065328/BDB065328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065328/BDB065328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50651485 Kd 16470 nM Low DOI: 10.7270/Q2K64PS2
PMID: 37651874 		1