< Back to small molecule database

BDBM653940

E3L032719
Internal ID: BDB032719
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032719/BDB032719.sdf
Basic Properties
Compound ID
E3L032719
Internal ID
BDB032719
Molecular formula
C22H20ClN3O6
Molecular weight
457.870000
Exact mass
457.104063
XLogP
2.8583
TPSA
114.0400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
RNRLYNYCNRAAEZ-UHFFFAOYSA-N
SMILES
COc1cc(Cl)ccc1NC(=O)OCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM653940 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-chloro-2-methoxyphenyl)carbamate (source_name) BDBM653940 (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:BDBM653940 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653940 Open - 10.7270/Q2ZW1R6F
PubChem CID164584334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cl)ccc1NC(=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/BDB032719/BDB032719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032719/BDB032719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032719/BDB032719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032719/BDB032719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032719/BDB032719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653940 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1