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1-(5-Nitrothiazol-2-yl)azepan-2-one

E3L032922
Internal ID: BDB032922
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032922/BDB032922.sdf
Basic Properties
Compound ID
E3L032922
Internal ID
BDB032922
Molecular formula
C9H11N3O3S
Molecular weight
241.272000
Exact mass
241.052112
XLogP
1.9583
TPSA
76.3400
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
CPDTVOVANPOPJW-UHFFFAOYSA-N
SMILES
O=C1CCCCCN1c1ncc([N+](=O)[O-])s1
Aliases
BDBM655693 (preferred) 1-(5-Nitrothiazol-2-yl)azepan-2-one (source_name) BDBM655693 (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:BDBM655693 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655693 Open - 10.7270/Q22N56JB
PubChem CID149940674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCCCN1c1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032922/BDB032922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032922/BDB032922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032922/BDB032922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032922/BDB032922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032922/BDB032922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655693 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1