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BDBM50076431

E3L045373
Internal ID: BDB045373
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045373/BDB045373.sdf
Basic Properties
Compound ID
E3L045373
Internal ID
BDB045373
Molecular formula
C18H12BrN3O4S
Molecular weight
446.282000
Exact mass
444.973189
XLogP
3.6289
TPSA
96.5300
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3700.00000000 nM
1 activity record(s) imported
InChIKey
RRTRYLVVJXCDTO-UHFFFAOYSA-N
SMILES
O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1
Aliases
BDBM50076431 (preferred) 1-(4-Bromophenyl)-3-((5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl)thio)pyrrolidine-2,5-dione (source_name) BDBM50076431 (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:BDBM50076431 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076431 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID5124087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045373/BDB045373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045373/BDB045373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045373/BDB045373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045373/BDB045373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045373/BDB045373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076431 IC50 3700 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1