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BDBM50547094

E3L060186
Internal ID: BDB060186
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060186/BDB060186.sdf
Basic Properties
Compound ID
E3L060186
Internal ID
BDB060186
Molecular formula
C39H38N4O10S3
Molecular weight
818.952000
Exact mass
818.175006
XLogP
4.3215
TPSA
185.5600
HBA / HBD
11 / 2
Rotatable bonds
14
Heavy atoms / rings
56 / 6
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
LRYPXAMUKSYUSP-UHFFFAOYSA-N
SMILES
COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1
Aliases
BDBM50547094 (preferred) 2-[4-[[2-(benzenesulfonamido)-2-oxoethyl]-(benzenesulfonyl)amino]-2,3-dihydroindol-1-yl]-N-(2-methoxy-4-methylphenyl)sulfonyl-2-(3-methoxyphenyl)acetamide (source_name) BDBM50547094 (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:BDBM50547094 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547094 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID162649191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060186/BDB060186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060186/BDB060186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060186/BDB060186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060186/BDB060186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060186/BDB060186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547094 IC50 240 nM Moderate DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1