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BDBM50547113

E3L060205
Internal ID: BDB060205
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060205/BDB060205.sdf
Basic Properties
Compound ID
E3L060205
Internal ID
BDB060205
Molecular formula
C23H21N3O7S
Molecular weight
483.502000
Exact mass
483.110021
XLogP
3.5775
TPSA
130.2900
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
BLVBWTHRBWQKGF-UHFFFAOYSA-N
SMILES
COc1cccc(N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
Aliases
BDBM50547113 (preferred) 2-[[1-(3-Methoxyphenyl)-2,3-dihydroindol-4-yl]-(4-nitrophenyl)sulfonylamino]acetic acid (source_name) BDBM50547113 (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:BDBM50547113 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547113 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
PubChem CID162662090 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([N+](=O)[O-])cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060205/BDB060205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060205/BDB060205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060205/BDB060205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060205/BDB060205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060205/BDB060205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547113 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1