< Back to small molecule database

BDBM653929

E3L032708
Internal ID: BDB032708
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032708/BDB032708.sdf
Basic Properties
Compound ID
E3L032708
Internal ID
BDB032708
Molecular formula
C20H25N3O5
Molecular weight
387.436000
Exact mass
387.179421
XLogP
1.7199
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 1700.00000000 nM
1 activity record(s) imported
InChIKey
SITZOEZUHVUXBP-UHFFFAOYSA-N
SMILES
CC(C)CCNC(=O)OCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM653929 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3-methylbutyl)carbamate (source_name) BDBM653929 (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:BDBM653929 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653929 Open - 10.7270/Q2ZW1R6F
PubChem CID164584130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=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/BDB032708/BDB032708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032708/BDB032708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032708/BDB032708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032708/BDB032708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032708/BDB032708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653929 IC50 >1700 nM Low DOI: 10.7270/Q2ZW1R6F 1