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Methyl Tanshinonate

E3L054939
Internal ID: BDB054939
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB054939/BDB054939.sdf
Basic Properties
Compound ID
E3L054939
Internal ID
BDB054939
Molecular formula
C20H18O5
Molecular weight
338.359000
Exact mass
338.115424
XLogP
3.4010
TPSA
73.5800
HBA / HBD
5 / 0
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 9600.00000000 nM
1 activity record(s) imported
InChIKey
YFDKIHAZVQFLRC-FQEVSTJZSA-N
SMILES
COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
Aliases
BDBM50391431 (preferred) Methyl Tanshinonate (source_name) BDBM50391431 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50391431 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391431 Open - 10.1016/j.bmcl.2014.04.010 PMID: 24767850
PubChem CID14610613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054939/BDB054939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054939/BDB054939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054939/BDB054939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054939/BDB054939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054939/BDB054939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM50391431 IC50 9600 nM Low DOI: 10.1016/j.bmcl.2014.04.010
PMID: 24767850 		1