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2-(2,7-Dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione

E3L018635
Internal ID: BDB018635
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB018635/BDB018635.sdf
Basic Properties
Compound ID
E3L018635
Internal ID
BDB018635
Molecular formula
C14H11N3O6
Molecular weight
317.257000
Exact mass
317.064785
XLogP
0.3861
TPSA
126.6900
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
Kd > 100000.00000000 nM
4 activity record(s) imported
InChIKey
NDAIRHOMHFYQIG-UHFFFAOYSA-N
SMILES
O=C1CCCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1
Aliases
BDBM441810 (preferred) 2-(2,7-Dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione (source_name) BDBM441810 (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:BDBM441810 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM441810 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM441810 Open - 10.7270/Q2W95D7S; 10.7270/Q2FN1BRK
PubChem CID132140500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018635/BDB018635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018635/BDB018635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018635/BDB018635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018635/BDB018635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018635/BDB018635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM441810 Kd >100000 nM Low DOI: 10.7270/Q2W95D7S 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM441810 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records