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BDBM653573

E3L032558
Internal ID: BDB032558
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032558/BDB032558.sdf
Basic Properties
Compound ID
E3L032558
Internal ID
BDB032558
Molecular formula
C23H19FN2O7
Molecular weight
454.410000
Exact mass
454.117629
XLogP
1.5835
TPSA
111.2400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 5160.00000000 nM
1 activity record(s) imported
InChIKey
YITJRIJTTQLZLS-CFMCSPIPSA-N
SMILES
O=C1CCC(N2C(=O)c3cc4c(c(F)c3C2=O)OC[C@H](COCc2ccccc2)O4)C(=O)N1
Aliases
BDBM653573 (preferred) (3S)-7-(2,6-dioxopiperidin-3-yl)-9-fluoro-3-(phenylmethoxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-f]isoindole-6,8-dione (source_name) BDBM653573 (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:BDBM653573 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653573 Open - 10.7270/Q20R9TK5
PubChem CID171362954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cc4c(c(F)c3C2=O)OC[C@H](COCc2ccccc2)O4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032558/BDB032558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032558/BDB032558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032558/BDB032558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032558/BDB032558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032558/BDB032558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653573 IC50 5160 nM Low DOI: 10.7270/Q20R9TK5 1