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BDBM88423

E3L003824
Internal ID: BDB003824
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003824/BDB003824.sdf
Basic Properties
Compound ID
E3L003824
Internal ID
BDB003824
Molecular formula
C15H23N3O5
Molecular weight
325.365000
Exact mass
325.163771
XLogP
0.2610
TPSA
96.0200
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZABLNDADWWWQNM-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C2CCCC(=O)NC2=O)C(=O)C1
Aliases
BDBM88423 (preferred) tert-Butyl N-[2-[(2-oxoazepan-3-yl)amino]ethyl]carbamate (source_name) BDBM88423 (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:BDBM88423 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88423 Open - 10.7270/Q2TX3M56
PubChem CID171844165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C2CCCC(=O)NC2=O)C(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003824/BDB003824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003824/BDB003824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003824/BDB003824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003824/BDB003824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003824/BDB003824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88423 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1