< Back to small molecule database

BDBM511660

E3L021146
Internal ID: BDB021146
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021146/BDB021146.sdf
Basic Properties
Compound ID
E3L021146
Internal ID
BDB021146
Molecular formula
C17H19N3O4
Molecular weight
329.356000
Exact mass
329.137556
XLogP
0.9340
TPSA
86.7900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 200.00000000 nM
2 activity record(s) imported
InChIKey
GHFSHUWOKKVDBF-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM511660 (preferred) 5-(Diethylamino)-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione (source_name) BDBM511660 (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:BDBM511660 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511660 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511660 Open - 10.7270/Q2G44TFM
PubChem CID121439747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021146/BDB021146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021146/BDB021146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021146/BDB021146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021146/BDB021146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021146/BDB021146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511660 IC50 200 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records