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BDBM95521

E3L004127
Internal ID: BDB004127
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004127/BDB004127.sdf
Basic Properties
Compound ID
E3L004127
Internal ID
BDB004127
Molecular formula
C22H32N2O6S
Molecular weight
452.573000
Exact mass
452.198108
XLogP
2.5569
TPSA
109.8500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NTMGEMKILSHXFL-UHFFFAOYSA-N
SMILES
CN(C1CCCC(=O)NC1=O)S(=O)(=O)c1ccc(CCCCC(=O)OC(C)(C)C)cc1
Aliases
BDBM95521 (preferred) tert-Butyl 5-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]pentanoate (source_name) BDBM95521 (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:BDBM95521 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95521 Open - 10.7270/Q2TX3M56
PubChem CID176081783 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(CCCCC(=O)OC(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004127/BDB004127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004127/BDB004127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004127/BDB004127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004127/BDB004127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004127/BDB004127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95521 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1