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BDBM50076260

E3L045370
Internal ID: BDB045370
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045370/BDB045370.sdf
Basic Properties
Compound ID
E3L045370
Internal ID
BDB045370
Molecular formula
C13H6ClN7O3S
Molecular weight
375.757000
Exact mass
374.994136
XLogP
2.9113
TPSA
125.6600
HBA / HBD
9 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
GZMWQFSMHXLJCP-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1c(Sc2nnnn2-c2ccccc2)cc(Cl)c2nonc12
Aliases
BDBM50076260 (preferred) 7-chloro-4-nitro-5-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]-2,1,3-benzoxadiazole (source_name) BDBM50076260 (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:BDBM50076260 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076260 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID3493274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1c(Sc2nnnn2-c2ccccc2)cc(Cl)c2nonc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045370/BDB045370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045370/BDB045370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045370/BDB045370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045370/BDB045370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045370/BDB045370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076260 IC50 1100 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1