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BDBM50547033

E3L060125
Internal ID: BDB060125
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060125/BDB060125.sdf
Basic Properties
Compound ID
E3L060125
Internal ID
BDB060125
Molecular formula
C25H25F3N2O5S
Molecular weight
522.545000
Exact mass
522.143628
XLogP
5.6628
TPSA
95.9400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 3
Activity summary
IC50 > 500000.00000000 nM
1 activity record(s) imported
InChIKey
YIYADVMTSOFNAD-UHFFFAOYSA-N
SMILES
COc1cccc(Nc2cccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c2C(F)(F)F)c1
Aliases
BDBM50547033 (preferred) 2-[3-(3-methoxyanilino)-2-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]acetic acid (source_name) BDBM50547033 (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:BDBM50547033 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547033 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID162643974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Nc2cccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c2C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060125/BDB060125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060125/BDB060125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060125/BDB060125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060125/BDB060125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060125/BDB060125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547033 IC50 >500000 nM Low DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1