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BDBM50396170

E3L055045
Internal ID: BDB055045
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB055045/BDB055045.sdf
Basic Properties
Compound ID
E3L055045
Internal ID
BDB055045
Molecular formula
C19H15NO7S2
Molecular weight
433.463000
Exact mass
433.028994
XLogP
3.2211
TPSA
141.0000
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 660.00000000 nM
1 activity record(s) imported
InChIKey
CIERPRDYPKVDJO-UHFFFAOYSA-N
SMILES
O=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2c1O
Aliases
BDBM50396170 (preferred) 4-((3-(Carboxymethylsulfanyl)-4-hydroxy-1-naphthyl)sulfamoyl)benzoic acid (source_name) BDBM50396170 (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:BDBM50396170 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50396170 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID1652812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055045/BDB055045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055045/BDB055045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055045/BDB055045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055045/BDB055045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055045/BDB055045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50396170 IC50 660 nM Moderate DOI: 10.1021/jm5019093
PMID: 25634295 		1