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BDBM765865

E3L040778
Internal ID: BDB040778
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040778/BDB040778.sdf
Basic Properties
Compound ID
E3L040778
Internal ID
BDB040778
Molecular formula
C22H18ClF2N5O3
Molecular weight
473.867000
Exact mass
473.106624
XLogP
3.4891
TPSA
100.3600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
GWSLPUFAIKEISI-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC(Nc4nnc(-c5ccc(Cl)cc5)o4)C3)cc2F)C(=O)N1
Aliases
BDBM765865 (preferred) 3-[4-[3-[[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (source_name) BDBM765865 (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:BDBM765865 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765865 Open - 10.7270/Q2DJ5MDK
PubChem CID171541053 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(-c5ccc(Cl)cc5)o4)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040778/BDB040778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040778/BDB040778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040778/BDB040778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040778/BDB040778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040778/BDB040778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765865 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1