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BDBM765864

E3L040777
Internal ID: BDB040777
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040777/BDB040777.sdf
Basic Properties
Compound ID
E3L040777
Internal ID
BDB040777
Molecular formula
C24H25F2N5O4
Molecular weight
485.491000
Exact mass
485.187461
XLogP
3.1331
TPSA
117.4300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
HYNZIPBYJMWHAI-AFYYWNPRSA-N
SMILES
O=C1CCC(c2c(F)cc(N3C[C@H](Nc4nnc(C5CC6(CCC6)C5)o4)CC3=O)cc2F)C(=O)N1
Aliases
BDBM765864 (preferred) 3-[2,6-difluoro-4-[(4R)-2-oxo-4-[(5-spiro[3.3]heptan-2-yl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765864 (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:BDBM765864 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765864 Open - 10.7270/Q2DJ5MDK
PubChem CID171541374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2c(F)cc(N3C[C@H](Nc4nnc(C5CC6(CCC6)C5)o4)CC3=O)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040777/BDB040777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040777/BDB040777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040777/BDB040777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040777/BDB040777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040777/BDB040777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765864 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1