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BDBM50593800

E3L062057
Internal ID: BDB062057
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062057/BDB062057.sdf
Basic Properties
Compound ID
E3L062057
Internal ID
BDB062057
Molecular formula
C35H32N2O11S2
Molecular weight
720.778000
Exact mass
720.144752
XLogP
4.9958
TPSA
177.0500
HBA / HBD
9 / 2
Rotatable bonds
15
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 790.00000000 nM
1 activity record(s) imported
InChIKey
YWENUUZTMLXNIY-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3cccc4ccccc34)c2)cc1
Aliases
BDBM50593800 (preferred) 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(naphthalen-1-ylmethoxy)anilino]acetic acid (source_name) BDBM50593800 (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:BDBM50593800 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593800 Open - 10.7270/Q2F193RH PMID: 35462166
PubChem CID168297129 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(OCc3cccc4ccccc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062057/BDB062057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062057/BDB062057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062057/BDB062057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062057/BDB062057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062057/BDB062057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593800 IC50 790 nM Moderate DOI: 10.7270/Q2F193RH
PMID: 35462166 		1