< Back to small molecule database

BDBM651620

E3L032155
Internal ID: BDB032155
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032155/BDB032155.sdf
Basic Properties
Compound ID
E3L032155
Internal ID
BDB032155
Molecular formula
C22H18F3N3O6
Molecular weight
477.395000
Exact mass
477.114770
XLogP
2.9368
TPSA
114.0400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1550.00000000 nM
1 activity record(s) imported
InChIKey
PAVFNWGTDXIUHV-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(F)cc(COC(=O)Nc4cccc(OC(F)F)c4)cc3C2=O)C(=O)N1
Aliases
BDBM651620 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)phenyl]carbamate (source_name) BDBM651620 (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:BDBM651620 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651620 Open - 10.7270/Q2MP57G5
PubChem CID166074336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(F)cc(COC(=O)Nc4cccc(OC(F)F)c4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032155/BDB032155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032155/BDB032155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032155/BDB032155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032155/BDB032155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032155/BDB032155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651620 IC50 1550 nM Low DOI: 10.7270/Q2MP57G5 1