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BDBM653564

E3L032549
Internal ID: BDB032549
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032549/BDB032549.sdf
Basic Properties
Compound ID
E3L032549
Internal ID
BDB032549
Molecular formula
C23H23N3O5
Molecular weight
421.453000
Exact mass
421.163771
XLogP
1.8373
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
OMRUBUWRPRLQGY-FUKCDUGKSA-N
SMILES
O=C1CCC(N2Cc3c(ccc4c3OC[C@H](COCc3ccccc3)N4)C2=O)C(=O)N1
Aliases
BDBM653564 (preferred) 3-((S)-3-((benzyloxy)methyl)-7-oxo-3,4,7,9-tetrahydro-[1,4]oxazino[2,3-e]isoindol-8(2H)-yl)piperidine-2,6-dione (source_name) BDBM653564 (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:BDBM653564 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653564 Open - 10.7270/Q20R9TK5
PubChem CID170927596 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(ccc4c3OC[C@H](COCc3ccccc3)N4)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032549/BDB032549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032549/BDB032549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032549/BDB032549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032549/BDB032549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032549/BDB032549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653564 IC50 120 nM Moderate DOI: 10.7270/Q20R9TK5 1