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BDBM50549630

E3L060387
Internal ID: BDB060387
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060387/BDB060387.sdf
Basic Properties
Compound ID
E3L060387
Internal ID
BDB060387
Molecular formula
C13H8Cl2N4OS
Molecular weight
339.207000
Exact mass
337.979587
XLogP
4.6421
TPSA
66.9100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 1570.00000000 nM
1 activity record(s) imported
InChIKey
NUUSUAWULNXMGF-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nnsc2c1
Aliases
BDBM50549630 (preferred) 1-(Benzo[d][1,2,3]thiadiazol-6-yl)-3-(3,4-dichlorophenyl)urea (source_name) BDBM50549630 (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:BDBM50549630 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549630 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID49787174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nnsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060387/BDB060387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060387/BDB060387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060387/BDB060387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060387/BDB060387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060387/BDB060387.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:BDBM50549630 Kd 1570 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1