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N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine

E3L045371
Internal ID: BDB045371
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045371/BDB045371.sdf
Basic Properties
Compound ID
E3L045371
Internal ID
BDB045371
Molecular formula
C15H14N3S+
Molecular weight
268.365000
Exact mass
268.090295
XLogP
3.1285
TPSA
28.8000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
FFUBTEITUNMMOK-UHFFFAOYSA-O
SMILES
CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1
Aliases
BDBM50076328 (preferred) N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (source_name) BDBM50076328 (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:BDBM50076328 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076328 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID509132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045371/BDB045371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045371/BDB045371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045371/BDB045371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045371/BDB045371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045371/BDB045371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076328 IC50 1900 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1