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BDBM651628

E3L032163
Internal ID: BDB032163
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032163/BDB032163.sdf
Basic Properties
Compound ID
E3L032163
Internal ID
BDB032163
Molecular formula
C22H17ClF3N3O6
Molecular weight
511.840000
Exact mass
511.075798
XLogP
3.5902
TPSA
114.0400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 1900.00000000 nM
1 activity record(s) imported
InChIKey
KOSCFOJHPFMJAP-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(F)cc(COC(=O)Nc4cc(Cl)cc(OC(F)F)c4)cc3C2=O)C(=O)N1
Aliases
BDBM651628 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-(difluoromethoxy)phenyl]carbamate (source_name) BDBM651628 (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:BDBM651628 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651628 Open - 10.7270/Q2MP57G5
PubChem CID166074323 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)Nc4cc(Cl)cc(OC(F)F)c4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032163/BDB032163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032163/BDB032163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032163/BDB032163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032163/BDB032163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032163/BDB032163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651628 IC50 >1900 nM Low DOI: 10.7270/Q2MP57G5 1