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BDBM761447

E3L040642
Internal ID: BDB040642
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040642/BDB040642.sdf
Basic Properties
Compound ID
E3L040642
Internal ID
BDB040642
Molecular formula
C19H20N4O4
Molecular weight
368.393000
Exact mass
368.148455
XLogP
0.0284
TPSA
98.8200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 6
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
UKPZIBLMTKJJJV-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(N4CC5CCC4CN5)cc3C2=O)C(=O)N1
Aliases
BDBM761447 (preferred) 5-(2,5-Diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM761447 (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:BDBM761447 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761447 Open - 10.7270/Q26978B1
PubChem CID165946818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(N4CC5CCC4CN5)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040642/BDB040642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040642/BDB040642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040642/BDB040642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040642/BDB040642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040642/BDB040642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM761447 IC50 650 nM Moderate DOI: 10.7270/Q26978B1 1