< Back to small molecule database

BDBM733845

E3L036912
Internal ID: BDB036912
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036912/BDB036912.sdf
Basic Properties
Compound ID
E3L036912
Internal ID
BDB036912
Molecular formula
C13H16N2O4S
Molecular weight
296.348000
Exact mass
296.083078
XLogP
0.4207
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
YMFZYWZXXHLHNA-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N(C)C2CCC(=O)NC2=O)cc1
Aliases
BDBM733845 (preferred) N-(2,6-dioxopiperidin-3-yl)-N,4-dimethylbenzene-1-sulfonamide (source_name) BDBM733845 (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:BDBM733845 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733845 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733845 Open - 10.7270/Q2FN1BRK
PubChem CID138467340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N(C)C2CCC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036912/BDB036912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036912/BDB036912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036912/BDB036912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036912/BDB036912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036912/BDB036912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733845 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records