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BDBM765861

E3L040774
Internal ID: BDB040774
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040774/BDB040774.sdf
Basic Properties
Compound ID
E3L040774
Internal ID
BDB040774
Molecular formula
C24H26N6O3
Molecular weight
446.511000
Exact mass
446.206639
XLogP
2.8099
TPSA
124.1500
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
Ki unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
HZDAGXADELZGKB-UHFFFAOYSA-N
SMILES
N#Cc1cc(C2CCC(=O)NC2=O)ccc1N1CC(Nc2nnc(C3CC4(CCC4)C3)o2)C1
Aliases
BDBM765861 (preferred) 5-(2,6-Dioxopiperidin-3-yl)-2-[3-[(5-spiro[3.3]heptan-2-yl-1,3,4-oxadiazol-2-yl)amino]azetidin-1-yl]benzonitrile (source_name) BDBM765861 (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:BDBM765861 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765861 Open - 10.7270/Q2DJ5MDK
PubChem CID171541046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cc(C2CCC(=O)NC2=O)ccc1N1CC(Nc2nnc(C3CC4(CCC4)C3)o2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040774/BDB040774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040774/BDB040774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040774/BDB040774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040774/BDB040774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040774/BDB040774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765861 Ki 75000 nM Low DOI: 10.7270/Q2DJ5MDK 1