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BDBM50076451

E3L045378
Internal ID: BDB045378
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045378/BDB045378.sdf
Basic Properties
Compound ID
E3L045378
Internal ID
BDB045378
Molecular formula
C18H13BrN4O3S2
Molecular weight
477.365000
Exact mass
475.961244
XLogP
4.3780
TPSA
107.9700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
JRDUVAUQGLWQSV-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1
Aliases
BDBM50076451 (preferred) 4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (source_name) BDBM50076451 (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:BDBM50076451 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076451 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID2133789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045378/BDB045378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045378/BDB045378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045378/BDB045378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045378/BDB045378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045378/BDB045378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076451 IC50 1100 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1