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BDBM88525

E3L003910
Internal ID: BDB003910
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003910/BDB003910.sdf
Basic Properties
Compound ID
E3L003910
Internal ID
BDB003910
Molecular formula
C15H19N3O3
Molecular weight
289.335000
Exact mass
289.142641
XLogP
1.2765
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NWNMXBADNFWWLU-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(N(C)C2CCCC(=O)NC2=O)cc1
Aliases
BDBM88525 (preferred) N-[4-[(2,7-Dioxoazepan-3-yl)-methyl-amino]phenyl]acetamide (source_name) BDBM88525 (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:BDBM88525 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88525 Open - 10.7270/Q2TX3M56
PubChem CID171844038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(N(C)C2CCCC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003910/BDB003910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003910/BDB003910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003910/BDB003910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003910/BDB003910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003910/BDB003910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88525 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1