< Back to small molecule database

BDBM50076256

E3L045369
Internal ID: BDB045369
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045369/BDB045369.sdf
Basic Properties
Compound ID
E3L045369
Internal ID
BDB045369
Molecular formula
C11H4BrN7O2S2
Molecular weight
410.238000
Exact mass
408.905126
XLogP
3.1795
TPSA
123.3800
HBA / HBD
9 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
BICNRUFKCWJSQG-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1ncnc2[nH]cnc12
Aliases
BDBM50076256 (preferred) 6-[(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)thio]-9H-purine (source_name) BDBM50076256 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50076256 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076256 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID2295854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1ncnc2[nH]cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045369/BDB045369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045369/BDB045369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045369/BDB045369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045369/BDB045369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045369/BDB045369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076256 IC50 2200 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1