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BDBM781690

E3L042076
Internal ID: BDB042076
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042076/BDB042076.sdf
Basic Properties
Compound ID
E3L042076
Internal ID
BDB042076
Molecular formula
C33H35FN4O3
Molecular weight
554.666000
Exact mass
554.269319
XLogP
4.2725
TPSA
72.9600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1450.00000000 nM
1 activity record(s) imported
InChIKey
NXFPNEVOHXYCAL-UHFFFAOYSA-N
SMILES
CC1(C)CN(Cc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CCN1C(c1ccccc1)c1ccccc1
Aliases
BDBM781690 (preferred) 3-(5-((4-Benzhydryl-3,3-dimethylpiperazin-1-yl)methyl)-6-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781690 (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:BDBM781690 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781690 Open - 10.7270/Q2HH6QVM
PubChem CID171829148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(Cc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CCN1C(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042076/BDB042076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042076/BDB042076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042076/BDB042076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042076/BDB042076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042076/BDB042076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781690 IC50 1450 nM Low DOI: 10.7270/Q2HH6QVM 1