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BDBM50528259

E3L059451
Internal ID: BDB059451
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059451/BDB059451.sdf
Basic Properties
Compound ID
E3L059451
Internal ID
BDB059451
Molecular formula
C18H20N2O3S2
Molecular weight
376.503000
Exact mass
376.091534
XLogP
3.0122
TPSA
66.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
IQRULRYIWLUUMG-UHFFFAOYSA-N
SMILES
CC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCc3ccccc3)ccc21
Aliases
BDBM50528259 (preferred) 4-acetyl-N-benzyl-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide (source_name) BDBM50528259 (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:BDBM50528259 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528259 Open - 10.1016/j.ejmech.2019.05.078 PMID: 31195169
PubChem CID126458860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCc3ccccc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059451/BDB059451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059451/BDB059451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059451/BDB059451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059451/BDB059451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059451/BDB059451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528259 IC50 3400 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1