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BDBM765914

E3L040827
Internal ID: BDB040827
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040827/BDB040827.sdf
Basic Properties
Compound ID
E3L040827
Internal ID
BDB040827
Molecular formula
C24H27F2N5O3
Molecular weight
471.508000
Exact mass
471.208196
XLogP
3.6049
TPSA
100.3600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
IATDMMGSZYXDGP-YOAWFHMFSA-N
SMILES
C[C@@H]1[C@@H](Nc2nnc(C3CC4(CCC4)C3)o2)CN1c1cc(F)c(C2CCC(=O)NC2=O)c(F)c1
Aliases
BDBM765914 (preferred) 3-[2,6-difluoro-4-[(2R,3S)-2-methyl-3-[(5-spiro[3.3]heptan-2-yl-1,3,4-oxadiazol-2-yl)amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765914 (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:BDBM765914 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765914 Open - 10.7270/Q2DJ5MDK
PubChem CID171541249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1[C@@H](Nc2nnc(C3CC4(CCC4)C3)o2)CN1c1cc(F)c(C2CCC(=O)NC2=O)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040827/BDB040827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040827/BDB040827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040827/BDB040827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040827/BDB040827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040827/BDB040827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765914 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1