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2-(2,6-Dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione

E3L021158
Internal ID: BDB021158
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021158/BDB021158.sdf
Basic Properties
Compound ID
E3L021158
Internal ID
BDB021158
Molecular formula
C15H14N2O5
Molecular weight
302.286000
Exact mass
302.090272
XLogP
0.4865
TPSA
92.7800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 259.00000000 nM
2 activity record(s) imported
InChIKey
FSFTZMITKCNGSR-UHFFFAOYSA-N
SMILES
CCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM511677 (preferred) 2-(2,6-Dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione (source_name) BDBM511677 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511677 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511677 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511677 Open - 10.7270/Q2G44TFM
PubChem CID71066930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021158/BDB021158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021158/BDB021158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021158/BDB021158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021158/BDB021158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021158/BDB021158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511677 IC50 259 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records