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BDBM761433

E3L040634
Internal ID: BDB040634
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040634/BDB040634.sdf
Basic Properties
Compound ID
E3L040634
Internal ID
BDB040634
Molecular formula
C18H18N4O4
Molecular weight
354.366000
Exact mass
354.132805
XLogP
-0.3617
TPSA
98.8200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
RMVIMBOQZUBUHJ-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(N4C5CNCC4C5)cc3C2=O)C(=O)N1
Aliases
BDBM761433 (preferred) 5-(3,6-Diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM761433 (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:BDBM761433 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761433 Open - 10.7270/Q26978B1
PubChem CID168161202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(N4C5CNCC4C5)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040634/BDB040634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040634/BDB040634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040634/BDB040634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040634/BDB040634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040634/BDB040634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM761433 IC50 9800 nM Low DOI: 10.7270/Q26978B1 1