< Back to small molecule database

BDBM50549622

E3L060379
Internal ID: BDB060379
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060379/BDB060379.sdf
Basic Properties
Compound ID
E3L060379
Internal ID
BDB060379
Molecular formula
C14H12N4OS
Molecular weight
284.344000
Exact mass
284.073182
XLogP
2.3298
TPSA
80.9000
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 1870.00000000 nM
1 activity record(s) imported
InChIKey
AXHFGOHDPLZGKH-UHFFFAOYSA-N
SMILES
NC(C(=O)Nc1ccc2nnsc2c1)c1ccccc1
Aliases
BDBM50549622 (preferred) 2-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-phenylacetamide (source_name) BDBM50549622 (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:BDBM50549622 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549622 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID162646119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(C(=O)Nc1ccc2nnsc2c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060379/BDB060379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060379/BDB060379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060379/BDB060379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060379/BDB060379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060379/BDB060379.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:BDBM50549622 Kd 1870 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1