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BDBM50549620

E3L060377
Internal ID: BDB060377
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060377/BDB060377.sdf
Basic Properties
Compound ID
E3L060377
Internal ID
BDB060377
Molecular formula
C15H13N5O3S
Molecular weight
343.368000
Exact mass
343.073910
XLogP
3.2634
TPSA
101.2600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 57570.00000000 nM
1 activity record(s) imported
InChIKey
WZHKRRODMQVURC-UHFFFAOYSA-N
SMILES
CN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2nnsc2c1
Aliases
BDBM50549620 (preferred) 3-(1,2,3-Benzothiadiazol-6-yl)-1-methyl-1-[(3-nitrophenyl)methyl]urea (source_name) BDBM50549620 (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:BDBM50549620 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549620 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID162649050 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2nnsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060377/BDB060377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060377/BDB060377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060377/BDB060377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060377/BDB060377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060377/BDB060377.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:BDBM50549620 Kd 57570 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1