< Back to small molecule database

BDBM655679

E3L032908
Internal ID: BDB032908
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032908/BDB032908.sdf
Basic Properties
Compound ID
E3L032908
Internal ID
BDB032908
Molecular formula
C12H12N4O5S2
Molecular weight
356.385000
Exact mass
356.024911
XLogP
1.5539
TPSA
122.5100
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
KGWRQAMPPHCNLX-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655679 (preferred) 2-(N,N-dimethylsulfamoyl)-N-(5-nitrothiazol-2-yl)benzamide (source_name) BDBM655679 (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:BDBM655679 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655679 Open - 10.7270/Q22N56JB
PubChem CID167361674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)c1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032908/BDB032908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032908/BDB032908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032908/BDB032908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032908/BDB032908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032908/BDB032908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655679 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1