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BDBM50544958

E3L060055
Internal ID: BDB060055
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060055/BDB060055.sdf
Basic Properties
Compound ID
E3L060055
Internal ID
BDB060055
Molecular formula
C24H20F4N2O8S2
Molecular weight
604.556000
Exact mass
604.059720
XLogP
2.7940
TPSA
149.3600
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 1780.00000000 nM
1 activity record(s) imported
InChIKey
KCPIMILHXIWHRB-UHFFFAOYSA-N
SMILES
O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1c(F)cccc1F)S(=O)(=O)c1c(F)cccc1F
Aliases
BDBM50544958 (preferred) 2-[[2-[[Carboxymethyl-(2,6-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(2,6-difluorophenyl)sulfonylamino]acetic acid (source_name) BDBM50544958 (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:BDBM50544958 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50544958 Open - 10.1016/j.bmc.2020.115343 PMID: 32046917
PubChem CID156009785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1c(F)cccc1F)S(=O)(=O)c1c(F)cccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060055/BDB060055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060055/BDB060055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060055/BDB060055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060055/BDB060055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060055/BDB060055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50544958 IC50 1780 nM Low DOI: 10.1016/j.bmc.2020.115343
PMID: 32046917 		1