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BDBM50544960

E3L060057
Internal ID: BDB060057
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060057/BDB060057.sdf
Basic Properties
Compound ID
E3L060057
Internal ID
BDB060057
Molecular formula
C36H28N2O10S2
Molecular weight
712.758000
Exact mass
712.118537
XLogP
6.0364
TPSA
175.6400
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
50 / 7
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
OZASGGBTSGZAOO-UHFFFAOYSA-N
SMILES
O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1)S(=O)(=O)c1ccc2oc3ccccc3c2c1
Aliases
BDBM50544960 (preferred) 2-[[2-[[Carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid (source_name) BDBM50544960 (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:BDBM50544960 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50544960 Open - 10.1016/j.bmc.2020.115343 PMID: 32046917
PubChem CID154653276 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)c1ccc2oc3ccccc3c2c1)S(=O)(=O)c1ccc2oc3ccccc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060057/BDB060057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060057/BDB060057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060057/BDB060057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060057/BDB060057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060057/BDB060057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50544960 IC50 420 nM Moderate DOI: 10.1016/j.bmc.2020.115343
PMID: 32046917 		1