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Taxodione

E3L059437
Internal ID: BDB059437
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059437/BDB059437.sdf
Basic Properties
Compound ID
E3L059437
Internal ID
BDB059437
Molecular formula
C20H26O3
Molecular weight
314.425000
Exact mass
314.188195
XLogP
4.3053
TPSA
54.3700
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 4850.00000000 nM
2 activity record(s) imported
InChIKey
FNNZMRSRVYUVQT-AZUAARDMSA-N
SMILES
CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
Aliases
BDBM50528245 (preferred) Taxodione (source_name) BDBM50528245 (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:BDBM50528245 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528245 Open - 10.1016/j.ejmech.2019.05.078; 10.1016/j.ejmech.2020.112861 PMID: 31195169; 33045661
PubChem CID73588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059437/BDB059437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059437/BDB059437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059437/BDB059437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059437/BDB059437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059437/BDB059437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528245 IC50 4850 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528245 IC50 4850 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1