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tert-Butyl 3-(2,7-dioxoazepan-3-yl) benzoate

E3L003855
Internal ID: BDB003855
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003855/BDB003855.sdf
Basic Properties
Compound ID
E3L003855
Internal ID
BDB003855
Molecular formula
C17H23NO4
Molecular weight
305.374000
Exact mass
305.162708
XLogP
2.2735
TPSA
72.4700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
ZVOVMWPGRSVFIB-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)C1=CC(C2CCCC(=O)NC2=O)CC=C1
Aliases
BDBM88456 (preferred) tert-Butyl 3-(2,7-dioxoazepan-3-yl) benzoate (source_name) BDBM88456 (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:BDBM88456 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88456 Open - 10.7270/Q2TX3M56
PubChem CID178289681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)C1=CC(C2CCCC(=O)NC2=O)CC=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003855/BDB003855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003855/BDB003855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003855/BDB003855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003855/BDB003855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003855/BDB003855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88456 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1