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BDBM50528253

E3L059445
Internal ID: BDB059445
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059445/BDB059445.sdf
Basic Properties
Compound ID
E3L059445
Internal ID
BDB059445
Molecular formula
C20H30O4
Molecular weight
334.456000
Exact mass
334.214409
XLogP
4.2004
TPSA
74.6000
HBA / HBD
3 / 2
Rotatable bonds
12
Heavy atoms / rings
24 / 1
Activity summary
IC50 unknown 750.00000000 nM
2 activity record(s) imported
InChIKey
TUXFWOHFPFBNEJ-NPDWOVDUSA-N
SMILES
CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O
Aliases
BDBM50528253 (preferred) (E)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (source_name) BDBM50528253 (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:BDBM50528253 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528253 Open - 10.1016/j.ejmech.2019.05.078 PMID: 31195169
PubChem CID124351359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059445/BDB059445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059445/BDB059445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059445/BDB059445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059445/BDB059445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059445/BDB059445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528253 IC50 750 nM Moderate DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		2 source records