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BDBM50515370

E3L058686
Internal ID: BDB058686
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058686/BDB058686.sdf
Basic Properties
Compound ID
E3L058686
Internal ID
BDB058686
Molecular formula
C23H16N2O7S
Molecular weight
464.455000
Exact mass
464.067822
XLogP
5.4107
TPSA
130.9600
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UACAOFPCDDPKNB-RGVLZGJSSA-N
SMILES
Cc1cc(-c2ccc(/C=C3/SC(=O)N(c4ccc(C(=O)O)cc4)C3=O)o2)c([N+](=O)[O-])cc1C
Aliases
BDBM50515370 (preferred) 4-[(5E)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid (source_name) BDBM50515370 (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:BDBM50515370 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515370 Open - 10.1016/j.ejmech.2019.07.026 PMID: 31306905
PubChem CID155543664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccc(/C=C3/SC(=O)N(c4ccc(C(=O)O)cc4)C3=O)o2)c([N+](=O)[O-])cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058686/BDB058686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058686/BDB058686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058686/BDB058686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058686/BDB058686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058686/BDB058686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50515370 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2019.07.026
PMID: 31306905 		1