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BDBM653981

E3L032760
Internal ID: BDB032760
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032760/BDB032760.sdf
Basic Properties
Compound ID
E3L032760
Internal ID
BDB032760
Molecular formula
C22H17F2N3O7
Molecular weight
473.388000
Exact mass
473.103456
XLogP
2.5178
TPSA
123.2700
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
XIKBRYBOONRZPD-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc5c(c4)OC(F)(F)O5)cc3C2=O)C(=O)N1
Aliases
BDBM653981 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-1,3-benzodioxol-5-yl)carbamate (source_name) BDBM653981 (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:BDBM653981 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653981 Open - 10.7270/Q2ZW1R6F
PubChem CID164584186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc5c(c4)OC(F)(F)O5)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032760/BDB032760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032760/BDB032760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032760/BDB032760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032760/BDB032760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032760/BDB032760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653981 IC50 1400 nM Low DOI: 10.7270/Q2ZW1R6F 1