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BDBM765904

E3L040817
Internal ID: BDB040817
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040817/BDB040817.sdf
Basic Properties
Compound ID
E3L040817
Internal ID
BDB040817
Molecular formula
C28H27F3N4O5
Molecular weight
556.541000
Exact mass
556.193355
XLogP
3.1246
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 7
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
WNWXQUKKPVGQJU-UHFFFAOYSA-N
SMILES
CN(C(=O)C12CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)(C1)C2)c1ccc(F)cc1
Aliases
BDBM765904 (preferred) [3-[(4-fluorophenyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765904 (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:BDBM765904 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765904 Open - 10.7270/Q2DJ5MDK
PubChem CID171540981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)C12CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)(C1)C2)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040817/BDB040817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040817/BDB040817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040817/BDB040817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040817/BDB040817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040817/BDB040817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765904 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1