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BDBM653934

E3L032713
Internal ID: BDB032713
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032713/BDB032713.sdf
Basic Properties
Compound ID
E3L032713
Internal ID
BDB032713
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 > 1700.00000000 nM
1 activity record(s) imported
InChIKey
KVEYUGDKMKTKOP-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(F)c(OC(F)F)c4)cc3C2=O)C(=O)N1
Aliases
BDBM653934 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-4-fluorophenyl]carbamate (source_name) BDBM653934 (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:BDBM653934 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653934 Open - 10.7270/Q2ZW1R6F
PubChem CID164583960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(F)c(OC(F)F)c4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032713/BDB032713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032713/BDB032713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032713/BDB032713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032713/BDB032713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032713/BDB032713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653934 IC50 >1700 nM Low DOI: 10.7270/Q2ZW1R6F 1