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3-(1,2,3-Benzothiadiazol-6-yl)-1-hydroxy-1-phenylurea

E3L060384
Internal ID: BDB060384
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060384/BDB060384.sdf
Basic Properties
Compound ID
E3L060384
Internal ID
BDB060384
Molecular formula
C13H10N4O2S
Molecular weight
286.316000
Exact mass
286.052447
XLogP
3.1190
TPSA
78.3500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 16300.00000000 nM
1 activity record(s) imported
InChIKey
YJYZCPIQZWSNDF-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2nnsc2c1)N(O)c1ccccc1
Aliases
BDBM50549627 (preferred) 3-(1,2,3-Benzothiadiazol-6-yl)-1-hydroxy-1-phenylurea (source_name) BDBM50549627 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9NRL2 BAZ1A;ACF1;WCRF180;HSPC317
Bromodomain adjacent to zinc finger domain protein 1A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50549627 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549627 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID162648430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2nnsc2c1)N(O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060384/BDB060384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060384/BDB060384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060384/BDB060384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060384/BDB060384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060384/BDB060384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Bromodomain adjacent to zinc finger domain protein 1A
Q9NRL2
E3 ligase component 		BindingDB:BDBM50549627 Kd 16300 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1