< Back to small molecule database

BDBM50076254

E3L045367
Internal ID: BDB045367
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045367/BDB045367.sdf
Basic Properties
Compound ID
E3L045367
Internal ID
BDB045367
Molecular formula
C15H10N4O2S2
Molecular weight
342.405000
Exact mass
342.024518
XLogP
2.5403
TPSA
77.7400
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 6200.00000000 nM
1 activity record(s) imported
InChIKey
SZCHWICZALHFML-UHFFFAOYSA-N
SMILES
O=S1(=O)C=C(Sc2nnnn2-c2ccccc2)c2ccccc21
Aliases
BDBM50076254 (preferred) 3-(1-Phenyltetrazol-5-yl)sulfanyl-1-benzothiophene 1,1-dioxide (source_name) BDBM50076254 (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:BDBM50076254 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076254 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID769739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S1(=O)C=C(Sc2nnnn2-c2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045367/BDB045367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045367/BDB045367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045367/BDB045367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045367/BDB045367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045367/BDB045367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076254 IC50 6200 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1