< Back to small molecule database

Methyl 2-(2-oxo-1,3-dihydroindol-6-yl)benzoate

E3L029432
Internal ID: BDB029432
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029432/BDB029432.sdf
Basic Properties
Compound ID
E3L029432
Internal ID
BDB029432
Molecular formula
C16H13NO3
Molecular weight
267.284000
Exact mass
267.089543
XLogP
2.6348
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
NHJCGTWORSMFOS-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1-c1ccc2c(c1)NC(=O)C2
Aliases
BDBM588364 (preferred) Methyl 2-(2-oxo-1,3-dihydroindol-6-yl)benzoate (source_name) BDBM588364 (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:BDBM588364 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588364 Open - 10.7270/Q2H41W8C
PubChem CID156194157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1-c1ccc2c(c1)NC(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029432/BDB029432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029432/BDB029432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029432/BDB029432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029432/BDB029432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029432/BDB029432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588364 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1