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BDBM50427787

E3L055707
Internal ID: BDB055707
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB055707/BDB055707.sdf
Basic Properties
Compound ID
E3L055707
Internal ID
BDB055707
Molecular formula
C14H17N5O2S
Molecular weight
319.390000
Exact mass
319.110296
XLogP
1.8253
TPSA
87.2200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 25600.00000000 nM
1 activity record(s) imported
InChIKey
MYTRGTBDVGKKRO-UHFFFAOYSA-N
SMILES
O=C(NCC(=O)N1CCCCC1)Nc1ccc2nnsc2c1
Aliases
BDBM50427787 (preferred) N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea (source_name) BDBM50427787 (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:BDBM50427787 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427787 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID71583615 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(=O)N1CCCCC1)Nc1ccc2nnsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055707/BDB055707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055707/BDB055707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055707/BDB055707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055707/BDB055707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055707/BDB055707.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:BDBM50427787 Kd 25600 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1