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BDBM765909

E3L040822
Internal ID: BDB040822
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040822/BDB040822.sdf
Basic Properties
Compound ID
E3L040822
Internal ID
BDB040822
Molecular formula
C27H25F2N3O5
Molecular weight
509.509000
Exact mass
509.176227
XLogP
3.2054
TPSA
104.8100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 7
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
XGUZWITYIMHDPA-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC(NC(=O)OC45CC(C(=O)c6ccccc6)(C4)C5)C3)cc2F)C(=O)N1
Aliases
BDBM765909 (preferred) (3-benzoyl-1-bicyclo[1.1.1]pentanyl) N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765909 (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:BDBM765909 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765909 Open - 10.7270/Q2DJ5MDK
PubChem CID171541247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2c(F)cc(N3CC(NC(=O)OC45CC(C(=O)c6ccccc6)(C4)C5)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040822/BDB040822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040822/BDB040822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040822/BDB040822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040822/BDB040822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040822/BDB040822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765909 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1