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BDBM50076449

E3L045376
Internal ID: BDB045376
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045376/BDB045376.sdf
Basic Properties
Compound ID
E3L045376
Internal ID
BDB045376
Molecular formula
C23H17N5O3S2
Molecular weight
475.555000
Exact mass
475.077281
XLogP
4.4731
TPSA
110.0000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
WXOOMOIYDWURQC-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1
Aliases
BDBM50076449 (preferred) N-{4-hydroxy-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]naphthalen-1-yl}benzenesulfonamide (source_name) BDBM50076449 (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:BDBM50076449 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076449 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID135423665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045376/BDB045376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045376/BDB045376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045376/BDB045376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045376/BDB045376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045376/BDB045376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076449 IC50 3100 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1