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BDBM50076435

E3L045375
Internal ID: BDB045375
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045375/BDB045375.sdf
Basic Properties
Compound ID
E3L045375
Internal ID
BDB045375
Molecular formula
C19H16N4O2S
Molecular weight
364.430000
Exact mass
364.099397
XLogP
2.9999
TPSA
68.0900
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
XRYMPEYWZQAWLC-UHFFFAOYSA-N
SMILES
Cc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1
Aliases
BDBM50076435 (preferred) 1-(4-Methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (source_name) BDBM50076435 (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:BDBM50076435 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076435 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID118734156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045375/BDB045375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045375/BDB045375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045375/BDB045375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045375/BDB045375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045375/BDB045375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076435 IC50 9800 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1