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BDBM87356

E3L003803
Internal ID: BDB003803
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003803/BDB003803.sdf
Basic Properties
Compound ID
E3L003803
Internal ID
BDB003803
Molecular formula
C13H15ClN2O4S
Molecular weight
330.793000
Exact mass
330.044106
XLogP
1.1558
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JSNFSKNNQYWNBK-UHFFFAOYSA-N
SMILES
CN(C1CCCC(=O)NC1=O)S(=O)(=O)c1ccc(Cl)cc1
Aliases
BDBM87356 (preferred) 4-Chloro-N-(2,7-dioxoazepan-3-yl)-N-methylbenzenesulfonamide (source_name) BDBM87356 (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:BDBM87356 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87356 Open - 10.7270/Q2TX3M56
PubChem CID171844096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C1CCCC(=O)NC1=O)S(=O)(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003803/BDB003803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003803/BDB003803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003803/BDB003803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003803/BDB003803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003803/BDB003803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM87356 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1