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BDBM50593794

E3L062051
Internal ID: BDB062051
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062051/BDB062051.sdf
Basic Properties
Compound ID
E3L062051
Internal ID
BDB062051
Molecular formula
C31H29FN2O11S2
Molecular weight
688.708000
Exact mass
688.119680
XLogP
3.9817
TPSA
177.0500
HBA / HBD
9 / 2
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 910.00000000 nM
1 activity record(s) imported
InChIKey
GLCJZDMESDJEPO-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccc(F)cc3)c2)cc1
Aliases
BDBM50593794 (preferred) 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid (source_name) BDBM50593794 (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:BDBM50593794 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593794 Open - 10.7270/Q2F193RH PMID: 35462166
PubChem CID168285788 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(OCc3ccc(F)cc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062051/BDB062051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062051/BDB062051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062051/BDB062051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062051/BDB062051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062051/BDB062051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593794 IC50 910 nM Moderate DOI: 10.7270/Q2F193RH
PMID: 35462166 		1