< Back to small molecule database

BDBM34791

E3L001877
Internal ID: BDB001877
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB001877/BDB001877.sdf
Basic Properties
Compound ID
E3L001877
Internal ID
BDB001877
Molecular formula
C16H16N3S+
Molecular weight
282.392000
Exact mass
282.105945
XLogP
3.4369
TPSA
28.8000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
AYURKVVCUVKFLJ-UHFFFAOYSA-O
SMILES
CNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1
Aliases
BDBM34791 (preferred) 5-(Methylamino)-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium (source_name) BDBM34791 (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:BDBM34791 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34791 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID817940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001877/BDB001877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001877/BDB001877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001877/BDB001877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001877/BDB001877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001877/BDB001877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM34791 IC50 2000 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1