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BDBM781612

E3L041998
Internal ID: BDB041998
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041998/BDB041998.sdf
Basic Properties
Compound ID
E3L041998
Internal ID
BDB041998
Molecular formula
C33H34N4O4
Molecular weight
550.659000
Exact mass
550.258006
XLogP
3.7720
TPSA
90.0300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
DILXSLVLAOSJSJ-UHFFFAOYSA-N
SMILES
CC1CN(C(c2ccccc2)c2ccccc2)CC(C)N1C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM781612 (preferred) 3-(5-(4-Benzhydryl-2,6-dimethylpiperazine-1-carbonyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781612 (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:BDBM781612 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781612 Open - 10.7270/Q2HH6QVM
PubChem CID171829002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(c2ccccc2)c2ccccc2)CC(C)N1C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041998/BDB041998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041998/BDB041998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041998/BDB041998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041998/BDB041998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041998/BDB041998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781612 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1