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N-(5-nitrothiazol-2-yl)-2-sulfamoylbenzamide

E3L032906
Internal ID: BDB032906
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032906/BDB032906.sdf
Basic Properties
Compound ID
E3L032906
Internal ID
BDB032906
Molecular formula
C10H8N4O5S2
Molecular weight
328.331000
Exact mass
327.993611
XLogP
0.9510
TPSA
145.2900
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
GMJKSGNBDVZXBC-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655677 (preferred) N-(5-nitrothiazol-2-yl)-2-sulfamoylbenzamide (source_name) BDBM655677 (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:BDBM655677 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655677 Open - 10.7270/Q22N56JB
PubChem CID162361691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032906/BDB032906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032906/BDB032906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032906/BDB032906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032906/BDB032906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032906/BDB032906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655677 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1