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Methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)oxy]acetate

E3L029392
Internal ID: BDB029392
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029392/BDB029392.sdf
Basic Properties
Compound ID
E3L029392
Internal ID
BDB029392
Molecular formula
C11H11NO4
Molecular weight
221.212000
Exact mass
221.068808
XLogP
0.7330
TPSA
64.6300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
NCCHNYDPLCTWSA-UHFFFAOYSA-N
SMILES
COC(=O)COc1ccc2c(c1)NC(=O)C2
Aliases
BDBM588319 (preferred) Methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)oxy]acetate (source_name) BDBM588319 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588319 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588319 Open - 10.7270/Q2H41W8C
PubChem CID156194226 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)COc1ccc2c(c1)NC(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029392/BDB029392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029392/BDB029392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029392/BDB029392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029392/BDB029392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029392/BDB029392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588319 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1