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BDBM781776

E3L042162
Internal ID: BDB042162
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042162/BDB042162.sdf
Basic Properties
Compound ID
E3L042162
Internal ID
BDB042162
Molecular formula
C32H29FN4O4
Molecular weight
552.606000
Exact mass
552.217284
XLogP
3.6695
TPSA
90.0300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
CYHGXDWGHJVXDM-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cc(F)c(N4CC5CCC4CN5C(c4ccccc4)c4ccccc4)cc3C2=O)C(=O)N1
Aliases
BDBM781776 (preferred) 5-(5-Benzhydryl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindoline-1,3-dione (source_name) BDBM781776 (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:BDBM781776 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781776 Open - 10.7270/Q2HH6QVM
PubChem CID171828906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cc(F)c(N4CC5CCC4CN5C(c4ccccc4)c4ccccc4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042162/BDB042162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042162/BDB042162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042162/BDB042162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042162/BDB042162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042162/BDB042162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781776 IC50 750 nM Moderate DOI: 10.7270/Q2HH6QVM 1