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BDBM50547116

E3L060208
Internal ID: BDB060208
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060208/BDB060208.sdf
Basic Properties
Compound ID
E3L060208
Internal ID
BDB060208
Molecular formula
C25H25N3O6S
Molecular weight
495.557000
Exact mass
495.146407
XLogP
3.6277
TPSA
116.2500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JUJAGDZOBROIKA-UHFFFAOYSA-N
SMILES
COc1cccc(N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1
Aliases
BDBM50547116 (preferred) 2-[(4-Acetamidophenyl)sulfonyl-[1-(3-methoxyphenyl)-2,3-dihydroindol-4-yl]amino]acetic acid (source_name) BDBM50547116 (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:BDBM50547116 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547116 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID162648212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060208/BDB060208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060208/BDB060208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060208/BDB060208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060208/BDB060208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060208/BDB060208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547116 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1