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BDBM50652790

E3L065423
Internal ID: BDB065423
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065423/BDB065423.sdf
Basic Properties
Compound ID
E3L065423
Internal ID
BDB065423
Molecular formula
C17H19N3O5S2
Molecular weight
409.489000
Exact mass
409.076613
XLogP
2.1861
TPSA
126.6400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 11500.00000000 nM
1 activity record(s) imported
InChIKey
DGTNEKCXLFBLTR-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)SC(=C3CCCCC3)C2=O)cc1
Aliases
BDBM50652790 (preferred) 2-(5-cyclohexylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-sulfamoylphenyl)acetamide (source_name) BDBM50652790 (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:BDBM50652790 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652790 Open - 10.7270/Q269789K PMID: 28953875
PubChem CID7221088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)SC(=C3CCCCC3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065423/BDB065423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065423/BDB065423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065423/BDB065423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065423/BDB065423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065423/BDB065423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50652790 IC50 11500 nM Low DOI: 10.7270/Q269789K
PMID: 28953875 		1