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BDBM653571

E3L032556
Internal ID: BDB032556
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032556/BDB032556.sdf
Basic Properties
Compound ID
E3L032556
Internal ID
BDB032556
Molecular formula
C23H22N2O6
Molecular weight
422.437000
Exact mass
422.147786
XLogP
1.8042
TPSA
94.1700
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
DHRZQIYAWFMQGO-WMZOPIPTSA-N
SMILES
O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC[C@H](COCc2ccccc2)O4)C(=O)N1
Aliases
BDBM653571 (preferred) (S)-3-((S)-2-((benzyloxy)methyl)-6-oxo-2,3,6,8-tetrahydro-7H-[1,4]dioxino[2,3-f]isoindol-7-yl)piperidine-2,6-dione (source_name) BDBM653571 (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:BDBM653571 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653571 Open - 10.7270/Q20R9TK5
PubChem CID170729755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC[C@H](COCc2ccccc2)O4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032556/BDB032556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032556/BDB032556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032556/BDB032556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032556/BDB032556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032556/BDB032556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653571 IC50 3000 nM Low DOI: 10.7270/Q20R9TK5 1