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4-cyano-N-(2,6-dioxopiperidin-3-yl)benzenesulfonamide

E3L036894
Internal ID: BDB036894
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036894/BDB036894.sdf
Basic Properties
Compound ID
E3L036894
Internal ID
BDB036894
Molecular formula
C12H11N3O4S
Molecular weight
293.304000
Exact mass
293.047027
XLogP
-0.3582
TPSA
116.1300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
RUENHALRKUTNCO-UHFFFAOYSA-N
SMILES
N#Cc1ccc(S(=O)(=O)NC2CCC(=O)NC2=O)cc1
Aliases
BDBM733827 (preferred) 4-cyano-N-(2,6-dioxopiperidin-3-yl)benzenesulfonamide (source_name) BDBM733827 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733827 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733827 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733827 Open - 10.7270/Q2FN1BRK
PubChem CID65969076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(S(=O)(=O)NC2CCC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036894/BDB036894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036894/BDB036894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036894/BDB036894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036894/BDB036894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036894/BDB036894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733827 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records