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BDBM653566

E3L032551
Internal ID: BDB032551
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032551/BDB032551.sdf
Basic Properties
Compound ID
E3L032551
Internal ID
BDB032551
Molecular formula
C16H16N2O6
Molecular weight
332.312000
Exact mass
332.100836
XLogP
-0.4203
TPSA
105.1700
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 510.00000000 nM
1 activity record(s) imported
InChIKey
XCCLTTWHVFIRLE-KCJUWKMLSA-N
SMILES
O=C1CC[C@H](N2Cc3c(ccc4c3O[C@H](CO)CO4)C2=O)C(=O)N1
Aliases
BDBM653566 (preferred) (S)-3-((R)-2-(hydroxymethyl)-7-oxo-2,3,7,9-tetrahydro-8H-[1,4]dioxino[2,3-e]isoindol-8-yl)piperidine-2,6-dione (source_name) BDBM653566 (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:BDBM653566 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653566 Open - 10.7270/Q20R9TK5
PubChem CID170927603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2Cc3c(ccc4c3O[C@H](CO)CO4)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032551/BDB032551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032551/BDB032551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032551/BDB032551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032551/BDB032551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032551/BDB032551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653566 IC50 510 nM Moderate DOI: 10.7270/Q20R9TK5 1