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N-(2,6-dioxopiperidin-3-yl)-2-methoxy-4-nitrobenzamide

E3L036878
Internal ID: BDB036878
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036878/BDB036878.sdf
Basic Properties
Compound ID
E3L036878
Internal ID
BDB036878
Molecular formula
C13H13N3O6
Molecular weight
307.262000
Exact mass
307.080435
XLogP
0.1384
TPSA
127.6400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
NEJAPNIKOQAMSX-UHFFFAOYSA-N
SMILES
COc1cc([N+](=O)[O-])ccc1C(=O)NC1CCC(=O)NC1=O
Aliases
BDBM733810 (preferred) N-(2,6-dioxopiperidin-3-yl)-2-methoxy-4-nitrobenzamide (source_name) BDBM733810 (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:BDBM733810 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733810 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733810 Open - 10.7270/Q2FN1BRK
PubChem CID132118361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([N+](=O)[O-])ccc1C(=O)NC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036878/BDB036878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036878/BDB036878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036878/BDB036878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036878/BDB036878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036878/BDB036878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733810 Kd 75000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records