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BDBM765775

E3L040688
Internal ID: BDB040688
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040688/BDB040688.sdf
Basic Properties
Compound ID
E3L040688
Internal ID
BDB040688
Molecular formula
C25H32FN3O5
Molecular weight
473.545000
Exact mass
473.232599
XLogP
3.2397
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XEUZOKIVSMPTKW-UHFFFAOYSA-N
SMILES
COc1c(N2CC(C)(NC(=O)OCC3CC4(CCC4)C3)C2)ccc(C2CCC(=O)NC2=O)c1F
Aliases
BDBM765775 (preferred) spiro[3.3]heptan-2-ylmethyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-methoxyphenyl]-3-methylazetidin-3-yl]carbamate (source_name) BDBM765775 (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:BDBM765775 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765775 Open - 10.7270/Q2DJ5MDK
PubChem CID171541256 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(N2CC(C)(NC(=O)OCC3CC4(CCC4)C3)C2)ccc(C2CCC(=O)NC2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040688/BDB040688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040688/BDB040688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040688/BDB040688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040688/BDB040688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040688/BDB040688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765775 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1