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BDBM765894

E3L040807
Internal ID: BDB040807
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040807/BDB040807.sdf
Basic Properties
Compound ID
E3L040807
Internal ID
BDB040807
Molecular formula
C22H25F2N5O3
Molecular weight
445.470000
Exact mass
445.192546
XLogP
2.9014
TPSA
100.3600
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
QPDSHXIVKDEEKK-UHFFFAOYSA-N
SMILES
CC1(CCc2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)CC1
Aliases
BDBM765894 (preferred) 3-[2,6-Difluoro-4-[3-[[5-[2-(1-methylcyclopropyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765894 (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:BDBM765894 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765894 Open - 10.7270/Q2DJ5MDK
PubChem CID171540996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(CCc2nnc(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/BDB040807/BDB040807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040807/BDB040807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040807/BDB040807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040807/BDB040807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040807/BDB040807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765894 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1