< Back to small molecule database

BDBM50076255

E3L045368
Internal ID: BDB045368
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045368/BDB045368.sdf
Basic Properties
Compound ID
E3L045368
Internal ID
BDB045368
Molecular formula
C15H9N3O3S2
Molecular weight
343.389000
Exact mass
343.008533
XLogP
3.0096
TPSA
85.9500
HBA / HBD
7 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 6200.00000000 nM
1 activity record(s) imported
InChIKey
NTKJKVXLFSXSDV-UHFFFAOYSA-N
SMILES
O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
Aliases
BDBM50076255 (preferred) 3-[(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide (source_name) BDBM50076255 (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:BDBM50076255 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076255 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID3312427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045368/BDB045368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045368/BDB045368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045368/BDB045368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045368/BDB045368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045368/BDB045368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076255 IC50 6200 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1