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BDBM50549619

E3L060376
Internal ID: BDB060376
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060376/BDB060376.sdf
Basic Properties
Compound ID
E3L060376
Internal ID
BDB060376
Molecular formula
C15H13FN4OS
Molecular weight
316.361000
Exact mass
316.079410
XLogP
3.7131
TPSA
66.9100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 8200.00000000 nM
1 activity record(s) imported
InChIKey
QHOWJTHABRGEON-UHFFFAOYSA-N
SMILES
CC(NC(=O)Nc1ccc2nnsc2c1)c1cccc(F)c1
Aliases
BDBM50549619 (preferred) 1-(1,2,3-Benzothiadiazol-6-yl)-3-[1-(3-fluorophenyl)ethyl]urea (source_name) BDBM50549619 (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:BDBM50549619 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549619 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID162664281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)Nc1ccc2nnsc2c1)c1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060376/BDB060376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060376/BDB060376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060376/BDB060376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060376/BDB060376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060376/BDB060376.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:BDBM50549619 Kd 8200 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1