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BDBM765870

E3L040783
Internal ID: BDB040783
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040783/BDB040783.sdf
Basic Properties
Compound ID
E3L040783
Internal ID
BDB040783
Molecular formula
C23H21F2N5O4
Molecular weight
469.448000
Exact mass
469.156161
XLogP
2.8443
TPSA
109.5900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
RJWSCTUUELEPCJ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1
Aliases
BDBM765870 (preferred) 3-[2,6-Difluoro-4-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765870 (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:BDBM765870 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765870 Open - 10.7270/Q2DJ5MDK
PubChem CID171541019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040783/BDB040783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040783/BDB040783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040783/BDB040783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040783/BDB040783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040783/BDB040783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765870 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1