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BDBM781682

E3L042068
Internal ID: BDB042068
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042068/BDB042068.sdf
Basic Properties
Compound ID
E3L042068
Internal ID
BDB042068
Molecular formula
C33H36N4O3
Molecular weight
536.676000
Exact mass
536.278741
XLogP
4.1334
TPSA
72.9600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
HZNILUJGBVJING-UHFFFAOYSA-N
SMILES
CC1(C)CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCN1C(c1ccccc1)c1ccccc1
Aliases
BDBM781682 (preferred) 3-(5-((4-Benzhydryl-3,3-dimethylpiperazin-1-yl)methyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781682 (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:BDBM781682 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781682 Open - 10.7270/Q2HH6QVM
PubChem CID171829283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCN1C(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042068/BDB042068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042068/BDB042068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042068/BDB042068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042068/BDB042068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042068/BDB042068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781682 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1