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2-chloro-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide

E3L036860
Internal ID: BDB036860
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036860/BDB036860.sdf
Basic Properties
Compound ID
E3L036860
Internal ID
BDB036860
Molecular formula
C13H13ClN2O3
Molecular weight
280.711000
Exact mass
280.061470
XLogP
1.2172
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
GVAOXCROALZXTP-UHFFFAOYSA-N
SMILES
CN(C(=O)c1ccccc1Cl)C1CCC(=O)NC1=O
Aliases
BDBM733792 (preferred) 2-chloro-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide (source_name) BDBM733792 (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:BDBM733792 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733792 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733792 Open - 10.7270/Q2FN1BRK
PubChem CID138467501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1ccccc1Cl)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036860/BDB036860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036860/BDB036860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036860/BDB036860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036860/BDB036860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036860/BDB036860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733792 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records