< Back to small molecule database

BDBM653999

E3L032778
Internal ID: BDB032778
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032778/BDB032778.sdf
Basic Properties
Compound ID
E3L032778
Internal ID
BDB032778
Molecular formula
C23H23N3O6
Molecular weight
437.452000
Exact mass
437.158685
XLogP
1.8826
TPSA
114.0400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
KPXVMWNUBZRLTR-UHFFFAOYSA-N
SMILES
COc1ccccc1CNC(=O)OCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM653999 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[(2-methoxyphenyl)methyl]carbamate (source_name) BDBM653999 (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:BDBM653999 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653999 Open - 10.7270/Q2ZW1R6F
PubChem CID164584006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CNC(=O)OCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032778/BDB032778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032778/BDB032778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032778/BDB032778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032778/BDB032778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032778/BDB032778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653999 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1