< Back to small molecule database

BDBM651623

E3L032158
Internal ID: BDB032158
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032158/BDB032158.sdf
Basic Properties
Compound ID
E3L032158
Internal ID
BDB032158
Molecular formula
C27H20F3N3O5
Molecular weight
523.467000
Exact mass
523.135505
XLogP
4.2806
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 1900.00000000 nM
1 activity record(s) imported
InChIKey
TWGOBIOTFWTHTH-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(F)cc(COC(=O)Nc4ccc(-c5ccccc5F)c(F)c4)cc3C2=O)C(=O)N1
Aliases
BDBM651623 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-fluoro-4-(2-fluorophenyl)phenyl]carbamate (source_name) BDBM651623 (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:BDBM651623 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651623 Open - 10.7270/Q2MP57G5
PubChem CID166074236 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)Nc4ccc(-c5ccccc5F)c(F)c4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032158/BDB032158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032158/BDB032158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032158/BDB032158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032158/BDB032158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032158/BDB032158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651623 IC50 >1900 nM Low DOI: 10.7270/Q2MP57G5 1