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BDBM733839

E3L036906
Internal ID: BDB036906
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036906/BDB036906.sdf
Basic Properties
Compound ID
E3L036906
Internal ID
BDB036906
Molecular formula
C13H15ClN2O4S
Molecular weight
330.793000
Exact mass
330.044106
XLogP
0.9068
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
FNWOATBUDMMQQL-UHFFFAOYSA-N
SMILES
CN(C1CCC(=O)NC1=O)S(=O)(=O)Cc1ccc(Cl)cc1
Aliases
BDBM733839 (preferred) 1-(4-chlorophenyl)-N-(2,6-dioxopiperidin-3-yl)-N-methylmethanesulfonamide (source_name) BDBM733839 (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:BDBM733839 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733839 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733839 Open - 10.7270/Q2FN1BRK
PubChem CID138467060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C1CCC(=O)NC1=O)S(=O)(=O)Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036906/BDB036906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036906/BDB036906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036906/BDB036906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036906/BDB036906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036906/BDB036906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733839 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records