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BDBM781772

E3L042158
Internal ID: BDB042158
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042158/BDB042158.sdf
Basic Properties
Compound ID
E3L042158
Internal ID
BDB042158
Molecular formula
C32H30N4O4
Molecular weight
534.616000
Exact mass
534.226705
XLogP
3.5304
TPSA
90.0300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 8
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
IFZQAMUUEGYPID-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(N4CC5CCC4CN5C(c4ccccc4)c4ccccc4)cc3C2=O)C(=O)N1
Aliases
BDBM781772 (preferred) 5-(5-Benzhydryl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM781772 (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:BDBM781772 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781772 Open - 10.7270/Q2HH6QVM
PubChem CID171828897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(N4CC5CCC4CN5C(c4ccccc4)c4ccccc4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042158/BDB042158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042158/BDB042158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042158/BDB042158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042158/BDB042158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042158/BDB042158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781772 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1