< Back to small molecule database

BDBM651635

E3L032170
Internal ID: BDB032170
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032170/BDB032170.sdf
Basic Properties
Compound ID
E3L032170
Internal ID
BDB032170
Molecular formula
C23H19F4N3O7
Molecular weight
525.411000
Exact mass
525.115913
XLogP
3.2426
TPSA
123.2700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1550.00000000 nM
1 activity record(s) imported
InChIKey
DTOCQZQOBZWWMU-UHFFFAOYSA-N
SMILES
COc1cc(COC(=O)Nc2cc(F)cc(OC(F)(F)F)c2)cc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM651635 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-[3-fluoro-5-(trifluoromethoxy)phenyl]carbamate (source_name) BDBM651635 (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:BDBM651635 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651635 Open - 10.7270/Q2MP57G5
PubChem CID166074240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(COC(=O)Nc2cc(F)cc(OC(F)(F)F)c2)cc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032170/BDB032170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032170/BDB032170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032170/BDB032170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032170/BDB032170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032170/BDB032170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651635 IC50 1550 nM Low DOI: 10.7270/Q2MP57G5 1