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BDBM765872

E3L040785
Internal ID: BDB040785
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040785/BDB040785.sdf
Basic Properties
Compound ID
E3L040785
Internal ID
BDB040785
Molecular formula
C23H21F2N5O3
Molecular weight
453.449000
Exact mass
453.161246
XLogP
2.7595
TPSA
100.3600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
OGTUEZHTKOVEIF-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC(Nc4nnc(Cc5ccccc5)o4)C3)cc2F)C(=O)N1
Aliases
BDBM765872 (preferred) 3-[4-[3-[(5-Benzyl-1,3,4-oxadiazol-2-yl)amino]azetidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (source_name) BDBM765872 (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:BDBM765872 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765872 Open - 10.7270/Q2DJ5MDK
PubChem CID171541355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2c(F)cc(N3CC(Nc4nnc(Cc5ccccc5)o4)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040785/BDB040785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040785/BDB040785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040785/BDB040785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040785/BDB040785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040785/BDB040785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765872 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1